(3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol

C30H51NO2 — CID 143669156

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

(3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol (PubChem CID 143669156) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol.

Molecular Properties

• Compound Name: (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol
• PubChem CID: 143669156
• Molecular Formula: C30H51NO2
• Molecular Weight: 457.74 g/mol
• Exact Mass: 457.39
• IUPAC Name: (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol
• SMILES: CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@]2(N)C1
• InChI: InChI=1S/C30H51NO2/c1-24(2)14-16-29(19-32)17-15-28(7)22(30(29,31)18-24)9-8-21-26(5)12-11-23(33)25(3,4)20(26)10-13-27(21,28)6/h9,20-21,23,32-33H,8,10-19,31H2,1-7H3/t20?,21?,23-,26-,27+,28+,29+,30+/m0/s1
• InChIKey: DVTRJFPRACVDKA-MFHURQHNSA-N
• XLogP: 6.22
• TPSA: 66.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.74
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
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 (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol?

The IUPAC name of (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol (CID 143669156) is (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol.

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

The canonical SMILES for (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol is CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@]2(N)C1.

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

The InChIKey is DVTRJFPRACVDKA-MFHURQHNSA-N. The full InChI is InChI=1S/C30H51NO2/c1-24(2)14-16-29(19-32)17-15-28(7)22(30(29,31)18-24)9-8-21-26(5)12-11-23(33)25(3,4)20(26)10-13-27(21,28)6/h9,20-21,23,32-33H,8,10-19,31H2,1-7H3/t20?,21?,23-,26-,27+,28+,29+,30+/m0/s1.

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

(3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol has a molecular weight of 457.74 g/mol, XLogP of 6.22, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6aR,6bS,8aS,12aR,14bR)-12a-amino-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,14,14a-dodecahydro-1H-picen-3-ol is sourced from PubChem (CID 143669156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).