[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

C32H50O2 — CID 14167354

IUPAC[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)C3=CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h11,14,20,22,25-27H,10,12-13,15-19H2,1-9H3/t22-,25+,26-,27+,29-,30-,31-,32+/m1/s1
InChIKeyAHWKUQKEOKGGSD-GFZIPNKDSA-N
MW466.75 g/mol
LogP8.52
Rot. Bonds2

About [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate

[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (PubChem CID 14167354) has the molecular formula C32H50O2 and a molecular weight of 466.75 g/mol. Its IUPAC name is [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

Compound Name[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
PubChem CID14167354
Molecular FormulaC32H50O2
Molecular Weight466.75 g/mol
Exact Mass466.38
IUPAC Name[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)C3=CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h11,14,20,22,25-27H,10,12-13,15-19H2,1-9H3/t22-,25+,26-,27+,29-,30-,31-,32+/m1/s1
InChIKeyAHWKUQKEOKGGSD-GFZIPNKDSA-N
XLogP8.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate 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

[(3S,5aR,7aR,9S,11aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91746812
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91750704
methyl (5R)-5-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089619
[(3R,3aR,5aR,5bS,9S,11aS,11bR,13aS,13bR)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 71307340
(E,6R)-6-[(3S,5R,10S,13R,14R,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132606946
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 171319279
[(10S,13R,14S)-15-acetyloxy-17-[(E)-3-acetyloxy-7-amino-6-methyl-7-oxohept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 56847183
trimethyl-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
CID 91694852
trimethyl-[[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
CID 635617
(2R,4aS,6aS,8aR,10S,12aS,14aS,14bR)-10-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,8,8a,10,11,12,14,14b-dodecahydropicene-2-carboxylic acid
CID 162941549
(E,6R)-6-[(3S,10S,13R,14R,15S,17R)-15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 14137629
(3S,10S,13R,14R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15765014

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The IUPAC name of [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate (CID 14167354) is [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate.
What is the SMILES notation for [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The canonical SMILES for [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@@]4(C)[C@@H]5CC[C@H](C(C)C)[C@@]5(C)CC[C@]4(C)C3=CC[C@H]2C1(C)C.
What is the InChIKey of [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
The InChIKey is AHWKUQKEOKGGSD-GFZIPNKDSA-N. The full InChI is InChI=1S/C32H50O2/c1-20(2)22-10-13-26-30(22,7)18-19-31(8)24-11-12-25-28(4,5)27(34-21(3)33)15-16-29(25,6)23(24)14-17-32(26,31)9/h11,14,20,22,25-27H,10,12-13,15-19H2,1-9H3/t22-,25+,26-,27+,29-,30-,31-,32+/m1/s1.
What are the key properties of [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate?
[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 466.75 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 14167354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).