(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H31NO2 — CID 57023118

IUPAC(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C([C@H](C)O)=CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h6,12-13,15-17,22-23H,4-5,7-11H2,1-3H3/b22-19-/t12-,13-,15-,16-,17?,20+,21+/m0/s1
InChIKeyYFTISHHTECQQSF-VDSXAFKISA-N
MW329.48 g/mol
LogP4.14
Rot. Bonds1

About (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57023118) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57023118
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[H]/N=C1\C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C([C@H](C)O)=CC[C@@H]12
InChIInChI=1S/C21H31NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h6,12-13,15-17,22-23H,4-5,7-11H2,1-3H3/b22-19-/t12-,13-,15-,16-,17?,20+,21+/m0/s1
InChIKeyYFTISHHTECQQSF-VDSXAFKISA-N
XLogP4.14
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(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
(1S)-1-[(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618558
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
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(E,4R)-4-[(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
CID 5284087
(8R,9R,10R,13S,14S)-4-imino-10,13-dimethyl-2-methylidene-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 56996570
(5R,10S,13S)-17-ethenyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54496651
1-[(1S,2R,5S,9R,13R,14S,18S)-2,7,7,18-tetramethyl-6,8-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-10,16-dien-17-yl]ethanol
CID 10738061
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(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
(8R,9S,10S,13S,14S)-17-(2-bromoacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
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N-[(1S)-1-[(3R,5S,8R,9S,10S,13S,14S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylformamide
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dimethyl 2-[(2R)-2-[(10R,13S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]propyl]propanedioate
CID 165021737

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57023118) is (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one is [H]/N=C1\C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@@H]2CC[C@]2(C)C([C@H](C)O)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YFTISHHTECQQSF-VDSXAFKISA-N. The full InChI is InChI=1S/C21H31NO2/c1-12(23)14-6-7-15-13-4-5-17-19(22)18(24)9-11-21(17,3)16(13)8-10-20(14,15)2/h6,12-13,15-17,22-23H,4-5,7-11H2,1-3H3/b22-19-/t12-,13-,15-,16-,17?,20+,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 329.48 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-[(1S)-1-hydroxyethyl]-4-imino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57023118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).