[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate

C31H48O3 — CID 143827070

About [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate

[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate (PubChem CID 143827070) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate.

Molecular Properties

• Compound Name: [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
• PubChem CID: 143827070
• Molecular Formula: C31H48O3
• Molecular Weight: 468.72 g/mol
• Exact Mass: 468.36
• IUPAC Name: [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C
• InChI: InChI=1S/C31H48O3/c1-18(2)26-22(33)17-29(6)14-11-21-20(27(26)29)9-10-24-30(21,7)15-12-23-28(4,5)25(34-19(3)32)13-16-31(23,24)8/h18,20-21,23-25H,9-17H2,1-8H3/t20?,21?,23?,24?,25-,29-,30-,31-/m0/s1
• InChIKey: ZARWTZQPHXWCMH-DORRIOBXSA-N
• XLogP: 7.53
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.72
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?

The IUPAC name of [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate (CID 143827070) is [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate.

What is the SMILES notation for [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?

The canonical SMILES for [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)C4CC[C@@]5(C)CC(=O)C(C(C)C)=C5C4CCC32)C1(C)C.

What is the InChIKey of [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?

The InChIKey is ZARWTZQPHXWCMH-DORRIOBXSA-N. The full InChI is InChI=1S/C31H48O3/c1-18(2)26-22(33)17-29(6)14-11-21-20(27(26)29)9-10-24-30(21,7)15-12-23-28(4,5)25(34-19(3)32)13-16-31(23,24)8/h18,20-21,23-25H,9-17H2,1-8H3/t20?,21?,23?,24?,25-,29-,30-,31-/m0/s1.

What are the key properties of [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate?

[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate has a molecular weight of 468.72 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate is sourced from PubChem (CID 143827070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).