[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol

C20H31NO2 — CID 86759646

IUPAC[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
SMILESC[C@@H]1CC2=C/C(=N\O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@H](CO)CC[C@@H]3[C@@H]21
InChIInChI=1S/C20H31NO2/c1-12-9-13-10-15(21-23)4-5-16(13)17-7-8-20(2)14(11-22)3-6-18(20)19(12)17/h10,12,14,16-19,22-23H,3-9,11H2,1-2H3/b21-15-/t12-,14+,16+,17-,18-,19-,20-/m1/s1
InChIKeyQCAMKLVIBNXFRN-MARRMGNVSA-N
MW317.47 g/mol
LogP4.24
Rot. Bonds1

About [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol

[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol (PubChem CID 86759646) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol.

Molecular Properties

Compound Name[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
PubChem CID86759646
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
SMILESC[C@@H]1CC2=C/C(=N\O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@H](CO)CC[C@@H]3[C@@H]21
InChIInChI=1S/C20H31NO2/c1-12-9-13-10-15(21-23)4-5-16(13)17-7-8-20(2)14(11-22)3-6-18(20)19(12)17/h10,12,14,16-19,22-23H,3-9,11H2,1-2H3/b21-15-/t12-,14+,16+,17-,18-,19-,20-/m1/s1
InChIKeyQCAMKLVIBNXFRN-MARRMGNVSA-N
XLogP4.24
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol?
The IUPAC name of [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol (CID 86759646) is [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol.
What is the SMILES notation for [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol?
The canonical SMILES for [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol is C[C@@H]1CC2=C/C(=N\O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@H](CO)CC[C@@H]3[C@@H]21.
What is the InChIKey of [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol?
The InChIKey is QCAMKLVIBNXFRN-MARRMGNVSA-N. The full InChI is InChI=1S/C20H31NO2/c1-12-9-13-10-15(21-23)4-5-16(13)17-7-8-20(2)14(11-22)3-6-18(20)19(12)17/h10,12,14,16-19,22-23H,3-9,11H2,1-2H3/b21-15-/t12-,14+,16+,17-,18-,19-,20-/m1/s1.
What are the key properties of [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol?
[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol has a molecular weight of 317.47 g/mol, XLogP of 4.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol is sourced from PubChem (CID 86759646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).