(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione

C30H46O2 — CID 21140118

About (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione

(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione (PubChem CID 21140118) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione.

Molecular Properties

• Compound Name: (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
• PubChem CID: 21140118
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione
• SMILES: CC1=CC[C@]2(C)C(=O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C
• InChI: InChI=1S/C30H46O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-22,25H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,25-,27+,28-,29-,30-/m1/s1
• InChIKey: JZDSIQGHBJTPKJ-VOWSCHDTSA-N
• XLogP: 7.41
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?

The IUPAC name of (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione (CID 21140118) is (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione.

What is the SMILES notation for (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?

The canonical SMILES for (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione is CC1=CC[C@]2(C)C(=O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1C.

What is the InChIKey of (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?

The InChIKey is JZDSIQGHBJTPKJ-VOWSCHDTSA-N. The full InChI is InChI=1S/C30H46O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-22,25H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,25-,27+,28-,29-,30-/m1/s1.

What are the key properties of (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione?

(4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione has a molecular weight of 438.70 g/mol, XLogP of 7.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,12,12a,13,14,14a-dodecahydro-1H-picene-3,8-dione is sourced from PubChem (CID 21140118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).