(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde

C24H37NO2S — CID 91604929

IUPAC(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
SMILESC[C@]12CC[C@@H](S[C@@H]3CCNC3)CC1C(C=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H37NO2S/c1-23-8-5-16(28-17-7-10-25-13-17)12-21(23)15(14-26)11-18-19-3-4-22(27)24(19,2)9-6-20(18)23/h14-21,25H,3-13H2,1-2H3/t15?,16-,17-,18+,19+,20+,21?,23-,24+/m1/s1
InChIKeyHOVIJSHDYXNEIP-WRPHXJHNSA-N
MW403.63 g/mol
LogP4.49
Rot. Bonds3

About (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde

(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde (PubChem CID 91604929) has the molecular formula C24H37NO2S and a molecular weight of 403.63 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde.

Molecular Properties

Compound Name(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
PubChem CID91604929
Molecular FormulaC24H37NO2S
Molecular Weight403.63 g/mol
Exact Mass403.25
IUPAC Name(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
SMILESC[C@]12CC[C@@H](S[C@@H]3CCNC3)CC1C(C=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H37NO2S/c1-23-8-5-16(28-17-7-10-25-13-17)12-21(23)15(14-26)11-18-19-3-4-22(27)24(19,2)9-6-20(18)23/h14-21,25H,3-13H2,1-2H3/t15?,16-,17-,18+,19+,20+,21?,23-,24+/m1/s1
InChIKeyHOVIJSHDYXNEIP-WRPHXJHNSA-N
XLogP4.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde with MolForge

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Related Compounds

(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[2-[(3R)-pyrrolidin-3-yl]ethenyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde
CID 90736949
(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 86635558
(3R,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]sulfanyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 69009321
(3R,6S,8R,9S,10S,13S,14S)-3-[2-(azetidin-3-yl)ethenyl]-6,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 91278013
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(Z)-2-piperidin-4-ylethenyl]-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione;formic acid
CID 69072832
(3Z,6S,10R,13S)-3-[2-(azetidin-3-yl)ethylidene]-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 166581516
(3E,6S,10R,13S)-3-[2-(azetidin-3-yl)ethylidene]-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 166581554
(3R,8R,9S,10R,13S,14S)-3-[(Z)-2-(azetidin-3-yl)ethenyl]-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 69014127
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-sulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 87709538
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 140542557

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The IUPAC name of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde (CID 91604929) is (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde.
What is the SMILES notation for (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The canonical SMILES for (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde is C[C@]12CC[C@@H](S[C@@H]3CCNC3)CC1C(C=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
The InChIKey is HOVIJSHDYXNEIP-WRPHXJHNSA-N. The full InChI is InChI=1S/C24H37NO2S/c1-23-8-5-16(28-17-7-10-25-13-17)12-21(23)15(14-26)11-18-19-3-4-22(27)24(19,2)9-6-20(18)23/h14-21,25H,3-13H2,1-2H3/t15?,16-,17-,18+,19+,20+,21?,23-,24+/m1/s1.
What are the key properties of (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde?
(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde has a molecular weight of 403.63 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6-carbaldehyde is sourced from PubChem (CID 91604929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).