[(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate

C24H34ClNO4 — CID 57277373

IUPAC[(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate
SMILESCC(=O)OC(Cl)C(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)CC1C#N
InChIInChI=1S/C24H34ClNO4/c1-14(27)29-21(25)22(28)30-20-11-16-6-7-17-18-5-4-9-23(18,2)10-8-19(17)24(16,3)12-15(20)13-26/h15-21H,4-12H2,1-3H3/t15?,16?,17-,18-,19+,20?,21?,23-,24-/m0/s1
InChIKeyHASCJPFHOUGBJU-ULXIOCAGSA-N
MW435.99 g/mol
LogP5.21
Rot. Bonds3

About [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate

[(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate (PubChem CID 57277373) has the molecular formula C24H34ClNO4 and a molecular weight of 435.99 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate
PubChem CID57277373
Molecular FormulaC24H34ClNO4
Molecular Weight435.99 g/mol
Exact Mass435.22
IUPAC Name[(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate
SMILESCC(=O)OC(Cl)C(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)CC1C#N
InChIInChI=1S/C24H34ClNO4/c1-14(27)29-21(25)22(28)30-20-11-16-6-7-17-18-5-4-9-23(18,2)10-8-19(17)24(16,3)12-15(20)13-26/h15-21H,4-12H2,1-3H3/t15?,16?,17-,18-,19+,20?,21?,23-,24-/m0/s1
InChIKeyHASCJPFHOUGBJU-ULXIOCAGSA-N
XLogP5.21
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.99
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate with MolForge

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Related Compounds

(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 50925604
(6S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
CID 141192415
[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11868958
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
[(5R,7R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 99571892
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243
[(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 167490487
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
4-amino-5-[[(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 139528609
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate?
The IUPAC name of [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate (CID 57277373) is [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate.
What is the SMILES notation for [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate?
The canonical SMILES for [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate is CC(=O)OC(Cl)C(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@@]2(C)CC1C#N.
What is the InChIKey of [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate?
The InChIKey is HASCJPFHOUGBJU-ULXIOCAGSA-N. The full InChI is InChI=1S/C24H34ClNO4/c1-14(27)29-21(25)22(28)30-20-11-16-6-7-17-18-5-4-9-23(18,2)10-8-19(17)24(16,3)12-15(20)13-26/h15-21H,4-12H2,1-3H3/t15?,16?,17-,18-,19+,20?,21?,23-,24-/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate?
[(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate has a molecular weight of 435.99 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S)-2-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-acetyloxy-2-chloroacetate is sourced from PubChem (CID 57277373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).