(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

C21H31NO3 — CID 11886933

IUPAC(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESC/C(=N\O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H31NO3/c1-12(22-25)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-25H,5,7-11H2,1-3H3/b22-12+/t14-,15-,17-,18-,19-,20+,21+/m1/s1
InChIKeyXETDBTMQGVJJOY-PXJMXDSTSA-N
MW345.48 g/mol
LogP3.67
Rot. Bonds1

About (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (PubChem CID 11886933) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.

Molecular Properties

Compound Name(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
PubChem CID11886933
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
SMILESC/C(=N\O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C21H31NO3/c1-12(22-25)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-25H,5,7-11H2,1-3H3/b22-12+/t14-,15-,17-,18-,19-,20+,21+/m1/s1
InChIKeyXETDBTMQGVJJOY-PXJMXDSTSA-N
XLogP3.67
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.67
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 (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol with MolForge

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Related Compounds

1-[(1R,3R,8S,9S,10R,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102444971
(8R,9S,10R,13S,14S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91693295
(8S,9S,10R,13S,14S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70476265
(NE)-N-[1-[(3S,10R,13S)-3-hydrazinyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
CID 126544205
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23297673
1-[(1S,3R,8R,9R,10R,11R,13R,14R)-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124905331
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813
1-[(8S,9S,10R,13S,14S)-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 69040252
2-hydroxy-1-[(17R)-1,3,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134610980
10,13-dimethyl-17-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90308614
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
ethyl N-[(E)-1-[(3S,8S,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]carbamate
CID 11872920

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The IUPAC name of (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol (CID 11886933) is (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol.
What is the SMILES notation for (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The canonical SMILES for (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is C/C(=N\O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
The InChIKey is XETDBTMQGVJJOY-PXJMXDSTSA-N. The full InChI is InChI=1S/C21H31NO3/c1-12(22-25)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h4,6,14-15,17-19,23-25H,5,7-11H2,1-3H3/b22-12+/t14-,15-,17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol?
(1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol has a molecular weight of 345.48 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,9R,10R,13R,14R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol is sourced from PubChem (CID 11886933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).