(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

C26H39NO3 — CID 156688681

IUPAC(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
SMILESC[C@]12CCC(=CCC3CCNC3)CC1[C@@H](CO)C(=O)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H39NO3/c1-25-10-7-16(3-4-17-9-12-27-14-17)13-21(25)18(15-28)24(30)23-19-5-6-22(29)26(19,2)11-8-20(23)25/h3,17-21,23,27-28H,4-15H2,1-2H3/t17?,18-,19?,20?,21?,23?,25-,26+/m1/s1
InChIKeyNHNQUFMTGAVMOU-XZNUJLGVSA-N
MW413.60 g/mol
LogP3.92
Rot. Bonds3

About (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

(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 (PubChem CID 156688681) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156688681
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name(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
SMILESC[C@]12CCC(=CCC3CCNC3)CC1[C@@H](CO)C(=O)C1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C26H39NO3/c1-25-10-7-16(3-4-17-9-12-27-14-17)13-21(25)18(15-28)24(30)23-19-5-6-22(29)26(19,2)11-8-20(23)25/h3,17-21,23,27-28H,4-15H2,1-2H3/t17?,18-,19?,20?,21?,23?,25-,26+/m1/s1
InChIKeyNHNQUFMTGAVMOU-XZNUJLGVSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-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
CID 87653113
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87654044
(3aS,3bR,7E,9aR,9bS,11aS)-9a,11a-dimethyl-7-[(3R)-pyrrolidin-3-yl]oxyimino-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1,4-dione
CID 87200764
(3E,6S,7S,8R,9S,10R,13S,14S)-7-hydroxy-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 87654281
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=CCC3CCNC3)CC1[C@@H](CO)C(=O)C1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (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?
The InChIKey is NHNQUFMTGAVMOU-XZNUJLGVSA-N. The full InChI is InChI=1S/C26H39NO3/c1-25-10-7-16(3-4-17-9-12-27-14-17)13-21(25)18(15-28)24(30)23-19-5-6-22(29)26(19,2)11-8-20(23)25/h3,17-21,23,27-28H,4-15H2,1-2H3/t17?,18-,19?,20?,21?,23?,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.60 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156688681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).