(4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C30H49NO4 — CID 118328221

About (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 118328221) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 118328221
• Molecular Formula: C30H49NO4
• Molecular Weight: 487.73 g/mol
• Exact Mass: 487.37
• IUPAC Name: (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)C(O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5(N)CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C30H49NO4/c1-24(2)12-14-29(23(34)35)19(16-24)18-8-9-20-26(5,28(18,7)17-22(29)33)13-15-30(31)25(3,4)21(32)10-11-27(20,30)6/h8,19-22,32-33H,9-17,31H2,1-7H3,(H,34,35)/t19-,20-,21-,22?,26+,27+,28+,29+,30+/m0/s1
• InChIKey: LCSZHBICTTWXLD-JYMHADSKSA-N
• XLogP: 5.29
• TPSA: 103.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.73
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 118328221) is (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)C(O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@]5(N)CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is LCSZHBICTTWXLD-JYMHADSKSA-N. The full InChI is InChI=1S/C30H49NO4/c1-24(2)12-14-29(23(34)35)19(16-24)18-8-9-20-26(5,28(18,7)17-22(29)33)13-15-30(31)25(3,4)21(32)10-11-27(20,30)6/h8,19-22,32-33H,9-17,31H2,1-7H3,(H,34,35)/t19-,20-,21-,22?,26+,27+,28+,29+,30+/m0/s1.

What are the key properties of (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

(4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 487.73 g/mol, XLogP of 5.29, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aS,6aS,6bR,8aS,10S,12aR,14bS)-8a-amino-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 118328221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).