(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H29NO — CID 140688075

IUPAC(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H29NO/c1-20-10-8-16(23)12-14(20)4-6-17-18-7-5-15(13-22-3)21(18,2)11-9-19(17)20/h13-14,17-19H,4-12H2,1-2H3/b15-13-/t14-,17+,18+,19+,20+,21-/m1/s1
InChIKeyUIQLRBNJHMIQML-XMAXNKBYSA-N
MW311.47 g/mol
LogP5.40
Rot. Bonds

About (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 140688075) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID140688075
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H29NO/c1-20-10-8-16(23)12-14(20)4-6-17-18-7-5-15(13-22-3)21(18,2)11-9-19(17)20/h13-14,17-19H,4-12H2,1-2H3/b15-13-/t14-,17+,18+,19+,20+,21-/m1/s1
InChIKeyUIQLRBNJHMIQML-XMAXNKBYSA-N
XLogP5.40
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
(5R,10S,13S)-17-ethenyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54496651
(5S,8S,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 123544460
(1S,2S,8S,11R,12S,17S)-2,17-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane-6,16-dione
CID 167407591
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 140688075) is (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is [C-]#[N+]/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UIQLRBNJHMIQML-XMAXNKBYSA-N. The full InChI is InChI=1S/C21H29NO/c1-20-10-8-16(23)12-14(20)4-6-17-18-7-5-15(13-22-3)21(18,2)11-9-19(17)20/h13-14,17-19H,4-12H2,1-2H3/b15-13-/t14-,17+,18+,19+,20+,21-/m1/s1.
What are the key properties of (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 311.47 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 140688075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).