(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

C70H112O7 — CID 159680684

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one (PubChem CID 159680684) has the molecular formula C70H112O7 and a molecular weight of 1065.66 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
• PubChem CID: 159680684
• Molecular Formula: C70H112O7
• Molecular Weight: 1065.66 g/mol
• Exact Mass: 1064.84
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
• SMILES: C=C(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(CO)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H56O4.C35H56O3/c1-23(21-36)24-12-17-35(22-39-29-9-7-8-20-38-29)19-18-33(5)25(30(24)35)10-11-27-32(4)15-14-28(37)31(2,3)26(32)13-16-34(27,33)6;1-23(2)24-13-18-35(22-38-29-10-8-9-21-37-29)20-19-33(6)25(30(24)35)11-12-27-32(5)16-15-28(36)31(3,4)26(32)14-17-34(27,33)7/h24-27,29-30,36H,1,7-22H2,2-6H3;24-27,29-30H,1,8-22H2,2-7H3/t2*24-,25+,26-,27+,29?,30+,32-,33+,34+,35+/m00/s1
• InChIKey: MVEBLAYMBPXUCB-NAFUTKFJSA-N
• XLogP: 16.49
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.66
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one (CID 159680684) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one is C=C(C)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(CO)[C@@H]1CC[C@]2(COC3CCCCO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?

The InChIKey is MVEBLAYMBPXUCB-NAFUTKFJSA-N. The full InChI is InChI=1S/C35H56O4.C35H56O3/c1-23(21-36)24-12-17-35(22-39-29-9-7-8-20-38-29)19-18-33(5)25(30(24)35)10-11-27-32(4)15-14-28(37)31(2,3)26(32)13-16-34(27,33)6;1-23(2)24-13-18-35(22-38-29-10-8-9-21-37-29)20-19-33(6)25(30(24)35)11-12-27-32(5)16-15-28(36)31(3,4)26(32)14-17-34(27,33)7/h24-27,29-30,36H,1,7-22H2,2-6H3;24-27,29-30H,1,8-22H2,2-7H3/t2*24-,25+,26-,27+,29?,30+,32-,33+,34+,35+/m00/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one?

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one has a molecular weight of 1065.66 g/mol, XLogP of 16.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one;(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-3a-(oxan-2-yloxymethyl)-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one is sourced from PubChem (CID 159680684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).