(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C25H38N2O2 — CID 24783343

IUPAC(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC/C(=N/OC3CCCC3N)CC12
InChIInChI=1S/C25H38N2O2/c1-15-13-17-18-7-8-23(28)25(18,3)12-10-19(17)24(2)11-9-16(14-20(15)24)27-29-22-6-4-5-21(22)26/h17-22H,1,4-14,26H2,2-3H3/b27-16-/t17-,18-,19-,20?,21?,22?,24+,25-/m0/s1
InChIKeyQDAXXJCNQMKQND-BFRMFDEVSA-N
MW398.59 g/mol
LogP5.02
Rot. Bonds2

About (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 24783343) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID24783343
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC/C(=N/OC3CCCC3N)CC12
InChIInChI=1S/C25H38N2O2/c1-15-13-17-18-7-8-23(28)25(18,3)12-10-19(17)24(2)11-9-16(14-20(15)24)27-29-22-6-4-5-21(22)26/h17-22H,1,4-14,26H2,2-3H3/b27-16-/t17-,18-,19-,20?,21?,22?,24+,25-/m0/s1
InChIKeyQDAXXJCNQMKQND-BFRMFDEVSA-N
XLogP5.02
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 24783343) is (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC/C(=N/OC3CCCC3N)CC12.
What is the InChIKey of (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is QDAXXJCNQMKQND-BFRMFDEVSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-15-13-17-18-7-8-23(28)25(18,3)12-10-19(17)24(2)11-9-16(14-20(15)24)27-29-22-6-4-5-21(22)26/h17-22H,1,4-14,26H2,2-3H3/b27-16-/t17-,18-,19-,20?,21?,22?,24+,25-/m0/s1.
What are the key properties of (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 398.59 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 24783343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).