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

C30H49NO3 — CID 145271364

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

(2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 145271364) has the molecular formula C30H49NO3 and a molecular weight of 471.73 g/mol. Its IUPAC name is (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
• PubChem CID: 145271364
• Molecular Formula: C30H49NO3
• Molecular Weight: 471.73 g/mol
• Exact Mass: 471.37
• IUPAC Name: (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
• SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC12N
• InChI: InChI=1S/C30H49NO3/c1-24(2)22(32)10-11-29(7)21-9-8-19-20-18-26(4,23(33)34)13-12-25(20,3)14-15-27(19,5)28(21,6)16-17-30(24,29)31/h8,20-22,32H,9-18,31H2,1-7H3,(H,33,34)/t20-,21-,22-,25+,26-,27+,28+,29+,30?/m0/s1
• InChIKey: LRGDYHLXONVHAI-DZVQTEQPSA-N
• XLogP: 6.31
• TPSA: 83.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.73
LogP ≤ 5	6.31
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 (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 145271364) is (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid.

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

The canonical SMILES for (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CCC12N.

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

The InChIKey is LRGDYHLXONVHAI-DZVQTEQPSA-N. The full InChI is InChI=1S/C30H49NO3/c1-24(2)22(32)10-11-29(7)21-9-8-19-20-18-26(4,23(33)34)13-12-25(20,3)14-15-27(19,5)28(21,6)16-17-30(24,29)31/h8,20-22,32H,9-18,31H2,1-7H3,(H,33,34)/t20-,21-,22-,25+,26-,27+,28+,29+,30?/m0/s1.

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

(2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 471.73 g/mol, XLogP of 6.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aS,6aS,6bR,10S,12aR,14bR)-8a-amino-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 145271364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).