(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

C30H50O3S2 — CID 71723481

IUPAC(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESCC(C)CCC1([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC[C@@]32C)SCCCS1
InChIInChI=1S/C30H50O3S2/c1-19(2)9-14-30(34-15-6-16-35-30)29(5,33)26-8-7-22-21-18-25(32)24-17-20(31)10-12-27(24,3)23(21)11-13-28(22,26)4/h11,19-22,24-26,31-33H,6-10,12-18H2,1-5H3/t20-,21-,22-,24+,25-,26-,27+,28-,29+/m0/s1
InChIKeyUVWMSIMXIZNYGE-NRYMJLQJSA-N
MW522.86 g/mol
LogP6.65
Rot. Bonds5

About (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (PubChem CID 71723481) has the molecular formula C30H50O3S2 and a molecular weight of 522.86 g/mol. Its IUPAC name is (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
PubChem CID71723481
Molecular FormulaC30H50O3S2
Molecular Weight522.86 g/mol
Exact Mass522.32
IUPAC Name(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESCC(C)CCC1([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC[C@@]32C)SCCCS1
InChIInChI=1S/C30H50O3S2/c1-19(2)9-14-30(34-15-6-16-35-30)29(5,33)26-8-7-22-21-18-25(32)24-17-20(31)10-12-27(24,3)23(21)11-13-28(22,26)4/h11,19-22,24-26,31-33H,6-10,12-18H2,1-5H3/t20-,21-,22-,24+,25-,26-,27+,28-,29+/m0/s1
InChIKeyUVWMSIMXIZNYGE-NRYMJLQJSA-N
XLogP6.65
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol with MolForge

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Related Compounds

2-[(3S,5S,6S,10S,13S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-6-methylheptan-4-one
CID 23426665
(3S,5S,8S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171118637
(2S,5S)-2-[(3S,5S,6S,8S,10S,13S,14S,17S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-ethyl-2-hydroxy-6-methylheptan-4-one
CID 14077801
17-(4-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 71437490
7-(4-hydroxy-6-methylheptan-2-yl)-4a,6a-dimethyl-1,2,3,4,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-2,12-diol
CID 162821380
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490752
methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971
[(3S,6S,10S,13R)-6-hydroxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 25033274
[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163040918
10,14-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163018825
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68548286

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The IUPAC name of (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (CID 71723481) is (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.
What is the SMILES notation for (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The canonical SMILES for (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is CC(C)CCC1([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC[C@@]32C)SCCCS1.
What is the InChIKey of (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The InChIKey is UVWMSIMXIZNYGE-NRYMJLQJSA-N. The full InChI is InChI=1S/C30H50O3S2/c1-19(2)9-14-30(34-15-6-16-35-30)29(5,33)26-8-7-22-21-18-25(32)24-17-20(31)10-12-27(24,3)23(21)11-13-28(22,26)4/h11,19-22,24-26,31-33H,6-10,12-18H2,1-5H3/t20-,21-,22-,24+,25-,26-,27+,28-,29+/m0/s1.
What are the key properties of (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
(3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 522.86 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,8S,10S,13S,14S,17S)-17-[(1R)-1-hydroxy-1-[2-(3-methylbutyl)-1,3-dithian-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 71723481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).