(3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol

C20H29NO3 — CID 102236917

IUPAC(3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol
SMILESC[C@]12C=C/C(=N\O)C=C1CC[C@H]1[C@@H]3[C@@H](O)C[C@](C)(O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H29NO3/c1-18-8-6-13(21-24)10-12(18)4-5-14-15(18)7-9-19(2)17(14)16(22)11-20(19,3)23/h6,8,10,14-17,22-24H,4-5,7,9,11H2,1-3H3/b21-13+/t14-,15+,16+,17-,18+,19+,20+/m1/s1
InChIKeyBVURXQKHASTJIL-YMCWZVJBSA-N
MW331.46 g/mol
LogP3.28
Rot. Bonds

About (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol

(3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol (PubChem CID 102236917) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol.

Molecular Properties

Compound Name(3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol
PubChem CID102236917
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol
SMILESC[C@]12C=C/C(=N\O)C=C1CC[C@H]1[C@@H]3[C@@H](O)C[C@](C)(O)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H29NO3/c1-18-8-6-13(21-24)10-12(18)4-5-14-15(18)7-9-19(2)17(14)16(22)11-20(19,3)23/h6,8,10,14-17,22-24H,4-5,7,9,11H2,1-3H3/b21-13+/t14-,15+,16+,17-,18+,19+,20+/m1/s1
InChIKeyBVURXQKHASTJIL-YMCWZVJBSA-N
XLogP3.28
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-15,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159228833
(3E,8S,10R,13S,16S,17R)-3-hydroxyimino-10,13,16-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-11,17-diol;methanol;propan-2-one
CID 142968079
2-[[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 124905819
2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 11874123
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-(trifluoromethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 12019719
(8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 163079366
(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710667
11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 3802011
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(8S,9R,10R,11S,13S,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 125462937
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
2-[(Z)-[(8S,9S,10R,11S,13S,14S,17R)-17-[(Z)-N-(diaminomethylideneamino)-C-(hydroxymethyl)carbonimidoyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ylidene]amino]guanidine
CID 20843965

Frequently Asked Questions

What is the IUPAC name of (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol?
The IUPAC name of (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol (CID 102236917) is (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol.
What is the SMILES notation for (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol?
The canonical SMILES for (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol is C[C@]12C=C/C(=N\O)C=C1CC[C@H]1[C@@H]3[C@@H](O)C[C@](C)(O)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol?
The InChIKey is BVURXQKHASTJIL-YMCWZVJBSA-N. The full InChI is InChI=1S/C20H29NO3/c1-18-8-6-13(21-24)10-12(18)4-5-14-15(18)7-9-19(2)17(14)16(22)11-20(19,3)23/h6,8,10,14-17,22-24H,4-5,7,9,11H2,1-3H3/b21-13+/t14-,15+,16+,17-,18+,19+,20+/m1/s1.
What are the key properties of (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol?
(3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol has a molecular weight of 331.46 g/mol, XLogP of 3.28, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,8R,9S,10R,13S,14S,15S,17S)-3-hydroxyimino-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15,17-diol is sourced from PubChem (CID 102236917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).