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90986-50-8

90986-50-8 | (2s,3r,4bs,6as,9s,9ar,15bs,15cr,17as)-2-(2-hydroxypropan-2-yl)-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bh-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopenta[1,2-f]indole-3,4b,9-triol

CAS No: 90986-50-8 Catalog No: AG006FS8 MDL No:

Product Description

Catalog Number:
AG006FS8
Chemical Name:
(2s,3r,4bs,6as,9s,9ar,15bs,15cr,17as)-2-(2-hydroxypropan-2-yl)-10,10,12,12,15b,15c-hexamethyl-2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-4bh-chromeno[5',6':6,7]indeno[1,2-b]pyrano[4',3':3,4]cyclopenta[1,2-f]indole-3,4b,9-triol
CAS Number:
90986-50-8
Molecular Formula:
C37H49NO6
Molecular Weight:
603.7881
IUPAC Name:
(2S,3R,6S,8S,9R,12S,15S,21S,22R)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol
InChI:
InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28+,29+,31-,35+,36+,37+/m0/s1
InChI Key:
TVRIMSLYKUNOPS-KYCQQYQOSA-N
SMILES:
O[C@@H]1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cc1c(c3)C2=CC(C)(C)OC([C@H]2[C@@H]1O)(C)C)C

Properties

Complexity:
1300  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
9  
Defined Bond Stereocenter Count:
0
Exact Mass:
603.356g/mol
Formal Charge:
0
Heavy Atom Count:
44  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
603.8g/mol
Monoisotopic Mass:
603.356g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  

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