(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

C23H29NO3 — CID 161411173

IUPAC(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
SMILES[C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](CO)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H29NO3/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/h9,14,16,18,21,25H,5-8,10-12H2,1-3H3/b17-13-/t14-,16+,18+,21-,22+,23-/m1/s1
InChIKeyBMZSNWAVKOSRLU-GSOIBAFBSA-N
MW367.49 g/mol
LogP4.11
Rot. Bonds1

About (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

(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 (PubChem CID 161411173) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161411173
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name(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
SMILES[C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](CO)C[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C23H29NO3/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/h9,14,16,18,21,25H,5-8,10-12H2,1-3H3/b17-13-/t14-,16+,18+,21-,22+,23-/m1/s1
InChIKeyBMZSNWAVKOSRLU-GSOIBAFBSA-N
XLogP4.11
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(10R,13S,17Z)-10,13-dimethyl-17-(1-tripropylsilyloxyethylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 134922449
(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
methyl (2Z)-2-[(2R,8S,9S,10R,13S,14S)-2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]acetate
CID 99568508
methyl (2E)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 5354401
methyl (2Z)-2-(2-bromo-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)acetate
CID 6385100
(8R,9S,10R,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
CID 721865
[(2E)-2-[(8R,9R,10S,13R,14R)-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]ethyl] acetate
CID 125036267
2-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 6713773
(8S,9S,10R,13S,14S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,9,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154126392
(4aR,8S,8aS)-7-acetyl-3-chloro-8-ethyl-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 89325698

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(C)=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](CO)C[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (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?
The InChIKey is BMZSNWAVKOSRLU-GSOIBAFBSA-N. The full InChI is InChI=1S/C23H29NO3/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/h9,14,16,18,21,25H,5-8,10-12H2,1-3H3/b17-13-/t14-,16+,18+,21-,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 367.49 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161411173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).