(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol

C20H29NO — CID 123460145

IUPAC(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
SMILES[C-]#[N+]/C=C1/CC[C@H]2C[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@H]43)C[C@]12C
InChIInChI=1S/C20H29NO/c1-20-11-14-4-3-13-9-17(22)7-8-18(13)19(14)10-15(20)5-6-16(20)12-21-2/h12-15,17-19,22H,3-11H2,1H3/b16-12-/t13-,14-,15+,17+,18-,19-,20+/m1/s1
InChIKeyRBWKRJZZDRODDO-TXXGXHFSSA-N
MW299.46 g/mol
LogP4.80
Rot. Bonds

About (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol

(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol (PubChem CID 123460145) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
PubChem CID123460145
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
SMILES[C-]#[N+]/C=C1/CC[C@H]2C[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@H]43)C[C@]12C
InChIInChI=1S/C20H29NO/c1-20-11-14-4-3-13-9-17(22)7-8-18(13)19(14)10-15(20)5-6-16(20)12-21-2/h12-15,17-19,22H,3-11H2,1H3/b16-12-/t13-,14-,15+,17+,18-,19-,20+/m1/s1
InChIKeyRBWKRJZZDRODDO-TXXGXHFSSA-N
XLogP4.80
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol with MolForge

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Related Compounds

(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
CID 90396148
(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 90396144
(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane
CID 160960267
(3S,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 140688079
sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate
CID 122676844
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(3R,8R,9S,10R,13S,14S,17Z)-17-(isocyanomethylidene)-3,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 123550537
(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
(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
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163564257

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The IUPAC name of (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol (CID 123460145) is (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol.
What is the SMILES notation for (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The canonical SMILES for (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol is [C-]#[N+]/C=C1/CC[C@H]2C[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@H]43)C[C@]12C.
What is the InChIKey of (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
The InChIKey is RBWKRJZZDRODDO-TXXGXHFSSA-N. The full InChI is InChI=1S/C20H29NO/c1-20-11-14-4-3-13-9-17(22)7-8-18(13)19(14)10-15(20)5-6-16(20)12-21-2/h12-15,17-19,22H,3-11H2,1H3/b16-12-/t13-,14-,15+,17+,18-,19-,20+/m1/s1.
What are the key properties of (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol?
(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol has a molecular weight of 299.46 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol is sourced from PubChem (CID 123460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).