(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C38H58S — CID 99574495

IUPAC(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@@H]1[C@@H]1CC=C3C[C@@H](S[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C38H58S/c1-35-17-5-7-31(35)29-11-9-25-23-27(13-21-37(25,3)33(29)15-19-35)39-28-14-22-38(4)26(24-28)10-12-30-32-8-6-18-36(32,2)20-16-34(30)38/h9-10,27-34H,5-8,11-24H2,1-4H3/t27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-/m0/s1
InChIKeyVCGUJHNPGNSOMT-GLTTYDRASA-N
MW546.95 g/mol
LogP11.16
Rot. Bonds2

About (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 99574495) has the molecular formula C38H58S and a molecular weight of 546.95 g/mol. Its IUPAC name is (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID99574495
Molecular FormulaC38H58S
Molecular Weight546.95 g/mol
Exact Mass546.43
IUPAC Name(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@@H]1[C@@H]1CC=C3C[C@@H](S[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C38H58S/c1-35-17-5-7-31(35)29-11-9-25-23-27(13-21-37(25,3)33(29)15-19-35)39-28-14-22-38(4)26(24-28)10-12-30-32-8-6-18-36(32,2)20-16-34(30)38/h9-10,27-34H,5-8,11-24H2,1-4H3/t27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-/m0/s1
InChIKeyVCGUJHNPGNSOMT-GLTTYDRASA-N
XLogP11.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.95
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(3R,8S,9R,10R,13S,14R)-3-[[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574492
(8S,9S,10R,13S,14S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54474054
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868906
(3S,8S,9R,10R,13S,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11868904
(3S,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122130772
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(3S,10R,13S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethanol
CID 158975805
(8S,10aR,12aS)-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 58240606
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 99572059

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 99574495) is (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C[C@@]12CCC[C@@H]1[C@@H]1CC=C3C[C@@H](S[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@@H]7CCC[C@@]7(C)CC[C@@H]65)C4)CC[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is VCGUJHNPGNSOMT-GLTTYDRASA-N. The full InChI is InChI=1S/C38H58S/c1-35-17-5-7-31(35)29-11-9-25-23-27(13-21-37(25,3)33(29)15-19-35)39-28-14-22-38(4)26(24-28)10-12-30-32-8-6-18-36(32,2)20-16-34(30)38/h9-10,27-34H,5-8,11-24H2,1-4H3/t27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-/m0/s1.
What are the key properties of (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 546.95 g/mol, XLogP of 11.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 99574495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).