ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate

C32H45NO5 — CID 88988517

About ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate

ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 88988517) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate
• PubChem CID: 88988517
• Molecular Formula: C32H45NO5
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.33
• IUPAC Name: ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate
• SMILES: [C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC)CC[C@@]34C)[C@@]2(C)C1
• InChI: InChI=1S/C32H45NO5/c1-9-38-26(36)31-14-12-27(3,4)18-23(31)32(37)24(34)16-22-28(5)17-21(33-8)25(35)19(2)20(28)10-11-29(22,6)30(32,7)13-15-31/h16,19-20,23,35,37H,9-15,17-18H2,1-7H3/t19-,20-,23+,28-,29+,30-,31-,32+/m0/s1
• InChIKey: ARRYTLYMLDOOAV-NUUJBSNOSA-N
• XLogP: 6.55
• TPSA: 88.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate?

The IUPAC name of ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate (CID 88988517) is ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate?

The canonical SMILES for ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate is [C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@]4(O)[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCC)CC[C@@]34C)[C@@]2(C)C1.

What is the InChIKey of ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate?

The InChIKey is ARRYTLYMLDOOAV-NUUJBSNOSA-N. The full InChI is InChI=1S/C32H45NO5/c1-9-38-26(36)31-14-12-27(3,4)18-23(31)32(37)24(34)16-22-28(5)17-21(33-8)25(35)19(2)20(28)10-11-29(22,6)30(32,7)13-15-31/h16,19-20,23,35,37H,9-15,17-18H2,1-7H3/t19-,20-,23+,28-,29+,30-,31-,32+/m0/s1.

What are the key properties of ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate?

ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 523.71 g/mol, XLogP of 6.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 88988517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).