(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

C24H37NO3S — CID 69009321

IUPAC(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
SMILESC[C@]12CC[C@@H](S[C@@H]3CCNC3)CC1[C@@H](CO)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H37NO3S/c1-23-8-5-14(29-15-7-10-25-12-15)11-19(23)16(13-26)22(28)21-17-3-4-20(27)24(17,2)9-6-18(21)23/h14-19,21,25-26H,3-13H2,1-2H3/t14-,15-,16-,17+,18+,19?,21+,23-,24+/m1/s1
InChIKeyHGZWISBINFYVPJ-WVVWFTLYSA-N
MW419.63 g/mol
LogP3.46
Rot. Bonds3

About (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

(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 (PubChem CID 69009321) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69009321
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Name(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
SMILESC[C@]12CC[C@@H](S[C@@H]3CCNC3)CC1[C@@H](CO)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C24H37NO3S/c1-23-8-5-14(29-15-7-10-25-12-15)11-19(23)16(13-26)22(28)21-17-3-4-20(27)24(17,2)9-6-18(21)23/h14-19,21,25-26H,3-13H2,1-2H3/t14-,15-,16-,17+,18+,19?,21+,23-,24+/m1/s1
InChIKeyHGZWISBINFYVPJ-WVVWFTLYSA-N
XLogP3.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.63
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(6S,10R,13S)-6-(hydroxymethyl)-10,13-dimethyl-3-(2-pyrrolidin-3-ylethylidene)-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-7,17-dione
CID 156688681
(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
(3S,6S,8R,9S,10R,13S,14S)-3-(3-aminopropylsulfinyl)-6-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 69134730
(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
(8R,9S,10R,13S,14S)-6-(hydroxyamino)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 90942988
(3R,5R,8R,9R,10S,13S,14R)-3-acetyl-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11868710
(3E,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-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 87654032
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-7-[[(3R)-pyrrolidin-3-yl]oxyamino]-3,3a,3b,5,5a,8,9,9b,10,11-decahydro-2H-cyclopenta[i]phenanthridine-1,4-dione
CID 91194577
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(3E,6S,10R,13S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-(2-piperidin-4-ylethylidene)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 167303420
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H](S[C@@H]3CCNC3)CC1[C@@H](CO)C(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is HGZWISBINFYVPJ-WVVWFTLYSA-N. The full InChI is InChI=1S/C24H37NO3S/c1-23-8-5-14(29-15-7-10-25-12-15)11-19(23)16(13-26)22(28)21-17-3-4-20(27)24(17,2)9-6-18(21)23/h14-19,21,25-26H,3-13H2,1-2H3/t14-,15-,16-,17+,18+,19?,21+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.63 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69009321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).