[(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

C32H52O2 — CID 71307340

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]32C)C1(C)C
InChIInChI=1S/C32H52O2/c1-20(2)22-10-13-25-29(22,6)16-18-32(9)26-14-11-23-24(30(26,7)17-19-31(25,32)8)12-15-27(28(23,4)5)34-21(3)33/h11,20,22,24-27H,10,12-19H2,1-9H3/t22-,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1
InChIKeyMBVFYSHTXNMYNB-BFIMAXGYSA-N
MW468.77 g/mol
LogP8.60
Rot. Bonds2

About [(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

[(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 (PubChem CID 71307340) has the molecular formula C32H52O2 and a molecular weight of 468.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71307340
Molecular FormulaC32H52O2
Molecular Weight468.77 g/mol
Exact Mass468.40
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]32C)C1(C)C
InChIInChI=1S/C32H52O2/c1-20(2)22-10-13-25-29(22,6)16-18-32(9)26-14-11-23-24(30(26,7)17-19-31(25,32)8)12-15-27(28(23,4)5)34-21(3)33/h11,20,22,24-27H,10,12-19H2,1-9H3/t22-,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1
InChIKeyMBVFYSHTXNMYNB-BFIMAXGYSA-N
XLogP8.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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(3aR,5aR,11bR,13aS)-3a,5a,8,8,11b,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,10,11,11a,12,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
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[(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
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(3R,3aR,5aS,7aR,11aS,11bR,13aS,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysene
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(3a,5a,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate
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[(3S,5R,9S,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
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(3S,8S,9R,10S,13S,14R,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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[(3S,9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]32C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is MBVFYSHTXNMYNB-BFIMAXGYSA-N. The full InChI is InChI=1S/C32H52O2/c1-20(2)22-10-13-25-29(22,6)16-18-32(9)26-14-11-23-24(30(26,7)17-19-31(25,32)8)12-15-27(28(23,4)5)34-21(3)33/h11,20,22,24-27H,10,12-19H2,1-9H3/t22-,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 468.77 g/mol, XLogP of 8.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71307340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).