(3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C21H33NO3 — CID 172965709

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C(CO)=N/O
InChIInChI=1S/C21H33NO3/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(12-23)22-25)21(16,2)10-8-17(15)20/h3,14-18,23-25H,4-12H2,1-2H3/b22-19+/t14-,15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyPESIUEHSKJSKMT-XCMCMVRXSA-N
MW347.50 g/mol
LogP3.75
Rot. Bonds2

About (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 172965709) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID172965709
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C(CO)=N/O
InChIInChI=1S/C21H33NO3/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(12-23)22-25)21(16,2)10-8-17(15)20/h3,14-18,23-25H,4-12H2,1-2H3/b22-19+/t14-,15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyPESIUEHSKJSKMT-XCMCMVRXSA-N
XLogP3.75
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

2-hydroxy-1-[(3R,8R,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124911348
(9S,10R,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230579
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10852787
(3S,10R,13S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 51055592
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
(3S,10R,13S,17R)-17-but-2-en-2-yl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54082788
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
(10R,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 45155762
(3R,8R,9R,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124768141
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 172965709) is (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2/C(CO)=N/O.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is PESIUEHSKJSKMT-XCMCMVRXSA-N. The full InChI is InChI=1S/C21H33NO3/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(19(12-23)22-25)21(16,2)10-8-17(15)20/h3,14-18,23-25H,4-12H2,1-2H3/b22-19+/t14-,15-,16-,17-,18+,20-,21-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 347.50 g/mol, XLogP of 3.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(Z)-N-hydroxy-C-(hydroxymethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 172965709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).