[(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate

C31H48O4 — CID 102258955

About [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate

[(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate (PubChem CID 102258955) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate.

Molecular Properties

• Compound Name: [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate
• PubChem CID: 102258955
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate
• SMILES: C=C1[C@@H]2[C@H](OC(C)=O)C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](C(=C)C)[C@@H]5CC[C@]43C)[C@@]2(C)CC[C@@H]1O
• InChI: InChI=1S/C31H48O4/c1-17(2)20-9-12-28(5)21(20)10-14-30(7)27(28)23(34)15-25-29(6)13-11-22(33)18(3)26(29)24(35-19(4)32)16-31(25,30)8/h20-27,33-34H,1,3,9-16H2,2,4-8H3/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+/m0/s1
• InChIKey: LXOQNJUINYAIGP-SPSOBGNQSA-N
• XLogP: 6.07
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate?

The IUPAC name of [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate (CID 102258955) is [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate.

What is the SMILES notation for [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate?

The canonical SMILES for [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate is C=C1[C@@H]2[C@H](OC(C)=O)C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](C(=C)C)[C@@H]5CC[C@]43C)[C@@]2(C)CC[C@@H]1O.

What is the InChIKey of [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate?

The InChIKey is LXOQNJUINYAIGP-SPSOBGNQSA-N. The full InChI is InChI=1S/C31H48O4/c1-17(2)20-9-12-28(5)21(20)10-14-30(7)27(28)23(34)15-25-29(6)13-11-22(33)18(3)26(29)24(35-19(4)32)16-31(25,30)8/h20-27,33-34H,1,3,9-16H2,2,4-8H3/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+/m0/s1.

What are the key properties of [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate?

[(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate has a molecular weight of 484.72 g/mol, XLogP of 6.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,5aR,5bR,7R,7aR,9S,11aR,11bR,13R,13aR,13bS)-9,13-dihydroxy-5a,5b,11a,13b-tetramethyl-8-methylidene-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-7-yl] acetate is sourced from PubChem (CID 102258955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).