(8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C33H37NO4S — CID 67159486

IUPAC(8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCc1ccc(S(=O)(=O)C2Cc3cc([C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)ccc3N2)cc1
InChIInChI=1S/C33H37NO4S/c1-20-3-8-25(9-4-20)39(37,38)31-19-22-17-23(6-12-30(22)34-31)33(36)16-14-29-28-10-5-21-18-24(35)7-11-26(21)27(28)13-15-32(29,33)2/h3-4,6-9,11-12,17-18,27-29,31,34-36H,5,10,13-16,19H2,1-2H3/t27-,28-,29+,31?,32+,33+/m1/s1
InChIKeyIUVGBVPPPMVYFJ-AIKYVRAJSA-N
MW543.73 g/mol
LogP6.21
Rot. Bonds3

About (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 67159486) has the molecular formula C33H37NO4S and a molecular weight of 543.73 g/mol. Its IUPAC name is (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID67159486
Molecular FormulaC33H37NO4S
Molecular Weight543.73 g/mol
Exact Mass543.24
IUPAC Name(8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCc1ccc(S(=O)(=O)C2Cc3cc([C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)ccc3N2)cc1
InChIInChI=1S/C33H37NO4S/c1-20-3-8-25(9-4-20)39(37,38)31-19-22-17-23(6-12-30(22)34-31)33(36)16-14-29-28-10-5-21-18-24(35)7-11-26(21)27(28)13-15-32(29,33)2/h3-4,6-9,11-12,17-18,27-29,31,34-36H,5,10,13-16,19H2,1-2H3/t27-,28-,29+,31?,32+,33+/m1/s1
InChIKeyIUVGBVPPPMVYFJ-AIKYVRAJSA-N
XLogP6.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

1-[2-acetyl-5-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroinden-2-yl]ethanone
CID 67159250
(8R,9S,13S,14S,17S)-13-methyl-17-(4-methylthiophen-2-yl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 56682549
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311
13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 520471
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 125481212
(8R,9S,13S,14S,17R)-13-methyl-17-[(Z)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10267543
bis((8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol);pentahydrate
CID 138394142

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 67159486) is (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is Cc1ccc(S(=O)(=O)C2Cc3cc([C@@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)ccc3N2)cc1.
What is the InChIKey of (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is IUVGBVPPPMVYFJ-AIKYVRAJSA-N. The full InChI is InChI=1S/C33H37NO4S/c1-20-3-8-25(9-4-20)39(37,38)31-19-22-17-23(6-12-30(22)34-31)33(36)16-14-29-28-10-5-21-18-24(35)7-11-26(21)27(28)13-15-32(29,33)2/h3-4,6-9,11-12,17-18,27-29,31,34-36H,5,10,13-16,19H2,1-2H3/t27-,28-,29+,31?,32+,33+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 543.73 g/mol, XLogP of 6.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17R)-13-methyl-17-[2-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-indol-5-yl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 67159486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).