(2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

C23H31NO3 — CID 159212141

IUPAC(2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES[C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)[C@@H](CO)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H31NO3/c1-13(24-4)17-7-8-18-16-6-5-15-9-19(26)14(12-25)10-22(15,2)21(16)20(27)11-23(17,18)3/h14-16,18,21,25H,5-12H2,1-3H3/b17-13-/t14-,15-,16+,18+,21-,22+,23-/m1/s1
InChIKeyDRCUECISDQGQST-DZKBUZEVSA-N
MW369.51 g/mol
LogP4.19
Rot. Bonds1

About (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione

(2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione (PubChem CID 159212141) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
PubChem CID159212141
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES[C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)[C@@H](CO)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H31NO3/c1-13(24-4)17-7-8-18-16-6-5-15-9-19(26)14(12-25)10-22(15,2)21(16)20(27)11-23(17,18)3/h14-16,18,21,25H,5-12H2,1-3H3/b17-13-/t14-,15-,16+,18+,21-,22+,23-/m1/s1
InChIKeyDRCUECISDQGQST-DZKBUZEVSA-N
XLogP4.19
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(3S,5R,8S,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 162152159
(2R,8S,9S,10R,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 161411173
2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 144778612
(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
(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 157240409
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 154266224
(3S,5S,8S,9S,10S,13S,14S,17Z)-17-ethylidene-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-one
CID 142332574
(2S,3S,5S,8S,9S,10S,13S,14S,17Z)-2-ethoxy-17-ethylidene-10,13-dimethyl-3-sulfanyloxy-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 130358756
(3S,5S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 59006266
(3R,5S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 91746460
(3R,5R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 6432686
(3S,8R,9S,10R,13S,14S,17Z)-17-(1-isocyanoethylidene)-3,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 161013779

Frequently Asked Questions

What is the IUPAC name of (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione (CID 159212141) is (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione is [C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)[C@@H](CO)C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is DRCUECISDQGQST-DZKBUZEVSA-N. The full InChI is InChI=1S/C23H31NO3/c1-13(24-4)17-7-8-18-16-6-5-15-9-19(26)14(12-25)10-22(15,2)21(16)20(27)11-23(17,18)3/h14-16,18,21,25H,5-12H2,1-3H3/b17-13-/t14-,15-,16+,18+,21-,22+,23-/m1/s1.
What are the key properties of (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione?
(2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 369.51 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,8S,9S,10S,13S,14S,17Z)-2-(hydroxymethyl)-17-(1-isocyanoethylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 159212141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).