(Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid

C30H44O5 — CID 102131645

About (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid

(Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid (PubChem CID 102131645) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid
• PubChem CID: 102131645
• Molecular Formula: C30H44O5
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.32
• IUPAC Name: (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid
• SMILES: CC1=CC2C(CCC3C(C)(C)C(=O)CC[C@]23C)[C@@](C)(CCC(=O)C(C)CC/C=C(/C)C(=O)O)C1=O
• InChI: InChI=1S/C30H44O5/c1-18(9-8-10-19(2)27(34)35)23(31)13-15-30(7)21-11-12-24-28(4,5)25(32)14-16-29(24,6)22(21)17-20(3)26(30)33/h10,17-18,21-22,24H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10-/t18?,21?,22?,24?,29-,30-/m1/s1
• InChIKey: MLHJCXGRMMPULD-BBCJKDJXSA-N
• XLogP: 6.36
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid?

The IUPAC name of (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid (CID 102131645) is (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid.

What is the SMILES notation for (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid?

The canonical SMILES for (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid is CC1=CC2C(CCC3C(C)(C)C(=O)CC[C@]23C)[C@@](C)(CCC(=O)C(C)CC/C=C(/C)C(=O)O)C1=O.

What is the InChIKey of (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid?

The InChIKey is MLHJCXGRMMPULD-BBCJKDJXSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(9-8-10-19(2)27(34)35)23(31)13-15-30(7)21-11-12-24-28(4,5)25(32)14-16-29(24,6)22(21)17-20(3)26(30)33/h10,17-18,21-22,24H,8-9,11-16H2,1-7H3,(H,34,35)/b19-10-/t18?,21?,22?,24?,29-,30-/m1/s1.

What are the key properties of (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid?

(Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid has a molecular weight of 484.68 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-9-[(1R,4bR)-1,3,4b,8,8-pentamethyl-2,7-dioxo-5,6,8a,9,10,10a-hexahydro-4aH-phenanthren-1-yl]-2,6-dimethyl-7-oxonon-2-enoic acid is sourced from PubChem (CID 102131645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).