(8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H31NO3 — CID 57122597

IUPAC(8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C=C[C@H]1[C@@H]3CC[C@H]([C@@H](O)CO)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-20-9-7-14-12(13(20)5-6-15(20)18(25)11-23)3-4-16-19(22)17(24)8-10-21(14,16)2/h3-4,12-16,18,22-23,25H,5-11H2,1-2H3/b22-19-/t12-,13-,14-,15+,16?,18-,20-,21+/m0/s1
InChIKeyKFHAOVRYYSDZML-GNBPTBMASA-N
MW345.48 g/mol
LogP2.97
Rot. Bonds2

About (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57122597) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57122597
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1C=C[C@H]1[C@@H]3CC[C@H]([C@@H](O)CO)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-20-9-7-14-12(13(20)5-6-15(20)18(25)11-23)3-4-16-19(22)17(24)8-10-21(14,16)2/h3-4,12-16,18,22-23,25H,5-11H2,1-2H3/b22-19-/t12-,13-,14-,15+,16?,18-,20-,21+/m0/s1
InChIKeyKFHAOVRYYSDZML-GNBPTBMASA-N
XLogP2.97
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(2S)-N,N-diethyl-2-[(8S,9S,10R,13S,14S,17R)-4-imino-10,13-dimethyl-3-oxo-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
CID 56981436
(3R,5R,8S,9S,10S,13S,14S,17S)-17-(1,2-dihydroxyethyl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 21145111
ethyl (4R)-4-[(10R,13R,17R)-3-imino-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145082807
methyl 2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 54445294
methyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-4-amino-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 67753379
(8R,9S,10R,13S,14S)-17-cyclopropyloxy-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57314954
methyl 4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 6428738
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 15250907
(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056
(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 86738157
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
10,13-dimethyl-17-(5-oxohexan-2-yl)-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 58752733

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57122597) is (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is [H]/N=C1\C(=O)CC[C@@]2(C)C1C=C[C@H]1[C@@H]3CC[C@H]([C@@H](O)CO)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is KFHAOVRYYSDZML-GNBPTBMASA-N. The full InChI is InChI=1S/C21H31NO3/c1-20-9-7-14-12(13(20)5-6-15(20)18(25)11-23)3-4-16-19(22)17(24)8-10-21(14,16)2/h3-4,12-16,18,22-23,25H,5-11H2,1-2H3/b22-19-/t12-,13-,14-,15+,16?,18-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 345.48 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-4-imino-10,13-dimethyl-2,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57122597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).