(3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C26H38NO2+ — CID 53232683

IUPAC(3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@]12CC[C@H]3[C@@H]([C@@H](O)CC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(C)=C2[n+]1ccccc1
InChIInChI=1S/C26H38NO2/c1-4-26-11-9-20-23(22(29)16-18-15-19(28)8-10-25(18,20)3)21(26)14-17(2)24(26)27-12-6-5-7-13-27/h5-7,12-13,18-23,28-29H,4,8-11,14-16H2,1-3H3/q+1/t18?,19-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyVLJNTXCPRAWIJP-QVTMXMHLSA-N
MW396.60 g/mol
LogP4.58
Rot. Bonds2

About (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 53232683) has the molecular formula C26H38NO2+ and a molecular weight of 396.60 g/mol. Its IUPAC name is (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID53232683
Molecular FormulaC26H38NO2+
Molecular Weight396.60 g/mol
Exact Mass396.29
IUPAC Name(3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@]12CC[C@H]3[C@@H]([C@@H](O)CC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(C)=C2[n+]1ccccc1
InChIInChI=1S/C26H38NO2/c1-4-26-11-9-20-23(22(29)16-18-15-19(28)8-10-25(18,20)3)21(26)14-17(2)24(26)27-12-6-5-7-13-27/h5-7,12-13,18-23,28-29H,4,8-11,14-16H2,1-3H3/q+1/t18?,19-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyVLJNTXCPRAWIJP-QVTMXMHLSA-N
XLogP4.58
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(3R,5R,7S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-16-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 57386176
(3S,5S,10S,13S,16R,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 158987058
(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 175859074
(3R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 139309452
(3R,5S,10S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126739287
(3R)-3-[(3R,5S,8R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 140892991
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 123403209
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 168845547

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 53232683) is (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is CC[C@]12CC[C@H]3[C@@H]([C@@H](O)CC4C[C@@H](O)CC[C@@]43C)[C@@H]1CC(C)=C2[n+]1ccccc1.
What is the InChIKey of (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is VLJNTXCPRAWIJP-QVTMXMHLSA-N. The full InChI is InChI=1S/C26H38NO2/c1-4-26-11-9-20-23(22(29)16-18-15-19(28)8-10-25(18,20)3)21(26)14-17(2)24(26)27-12-6-5-7-13-27/h5-7,12-13,18-23,28-29H,4,8-11,14-16H2,1-3H3/q+1/t18?,19-,20-,21-,22-,23+,25-,26-/m0/s1.
What are the key properties of (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 396.60 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8R,9S,10S,13S,14S)-13-ethyl-10,16-dimethyl-17-pyridin-1-ium-1-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 53232683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).