(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

C34H53NO3 — CID 162534142

About (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (PubChem CID 162534142) has the molecular formula C34H53NO3 and a molecular weight of 523.80 g/mol. Its IUPAC name is (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• PubChem CID: 162534142
• Molecular Formula: C34H53NO3
• Molecular Weight: 523.80 g/mol
• Exact Mass: 523.40
• IUPAC Name: (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• SMILES: CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C34H53NO3/c1-29(2)14-16-34(28(37)35-18-20-38-21-19-35)17-15-32(6)23(24(34)22-29)8-9-26-31(5)12-11-27(36)30(3,4)25(31)10-13-33(26,32)7/h8,24-26H,9-22H2,1-7H3/t24-,25-,26+,31-,32+,33+,34-/m0/s1
• InChIKey: KIIGMJKHJOPYMO-QWHZRCHUSA-N
• XLogP: 7.22
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

The IUPAC name of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one (CID 162534142) is (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one.

What is the SMILES notation for (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

The canonical SMILES for (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

The InChIKey is KIIGMJKHJOPYMO-QWHZRCHUSA-N. The full InChI is InChI=1S/C34H53NO3/c1-29(2)14-16-34(28(37)35-18-20-38-21-19-35)17-15-32(6)23(24(34)22-29)8-9-26-31(5)12-11-27(36)30(3,4)25(31)10-13-33(26,32)7/h8,24-26H,9-22H2,1-7H3/t24-,25-,26+,31-,32+,33+,34-/m0/s1.

What are the key properties of (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one?

(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one has a molecular weight of 523.80 g/mol, XLogP of 7.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 162534142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).