(1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

C39H56O3 — CID 125031272

About (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one

(1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (PubChem CID 125031272) has the molecular formula C39H56O3 and a molecular weight of 572.87 g/mol. Its IUPAC name is (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
• PubChem CID: 125031272
• Molecular Formula: C39H56O3
• Molecular Weight: 572.87 g/mol
• Exact Mass: 572.42
• IUPAC Name: (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccc(OC)c(OC)c6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C39H56O3/c1-24(2)27-15-17-36(5)19-20-38(7)28(33(27)36)12-14-32-37(6)23-26(21-25-11-13-29(41-9)30(22-25)42-10)34(40)35(3,4)31(37)16-18-39(32,38)8/h11,13,21-22,27-28,31-33H,1,12,14-20,23H2,2-10H3/b26-21-/t27-,28+,31-,32+,33+,36+,37-,38+,39-/m0/s1
• InChIKey: NFDPHCVZEIQFJM-HAMAVGOUSA-N
• XLogP: 9.94
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

The IUPAC name of (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one (CID 125031272) is (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one.

What is the SMILES notation for (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

The canonical SMILES for (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C/c6ccc(OC)c(OC)c6)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12.

What is the InChIKey of (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

The InChIKey is NFDPHCVZEIQFJM-HAMAVGOUSA-N. The full InChI is InChI=1S/C39H56O3/c1-24(2)27-15-17-36(5)19-20-38(7)28(33(27)36)12-14-32-37(6)23-26(21-25-11-13-29(41-9)30(22-25)42-10)34(40)35(3,4)31(37)16-18-39(32,38)8/h11,13,21-22,27-28,31-33H,1,12,14-20,23H2,2-10H3/b26-21-/t27-,28+,31-,32+,33+,36+,37-,38+,39-/m0/s1.

What are the key properties of (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one?

(1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one has a molecular weight of 572.87 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bS,7aR,10Z,11aR,11bR,13aR,13bR)-10-[(3,4-dimethoxyphenyl)methylidene]-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-one is sourced from PubChem (CID 125031272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).