(3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one

C29H45NO2 — CID 147180242

About (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one

(3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one (PubChem CID 147180242) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one.

Molecular Properties

• Compound Name: (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one
• PubChem CID: 147180242
• Molecular Formula: C29H45NO2
• Molecular Weight: 439.68 g/mol
• Exact Mass: 439.35
• IUPAC Name: (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one
• SMILES: CC[C@H](C)CN[C@@H]1CO[C@]2(CC[C@@H]3C(=C(C)C2)C[C@H]2[C@H]3CCC3=CC(=O)CC[C@@]32C)[C@@H]1C
• InChI: InChI=1S/C29H45NO2/c1-6-18(2)16-30-27-17-32-29(20(27)4)12-10-23-24-8-7-21-13-22(31)9-11-28(21,5)26(24)14-25(23)19(3)15-29/h13,18,20,23-24,26-27,30H,6-12,14-17H2,1-5H3/t18-,20+,23-,24-,26-,27+,28-,29-/m0/s1
• InChIKey: BZLMZBWTXWZHQE-PFAFMJOHSA-N
• XLogP: 6.24
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.68
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
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 (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one?

The IUPAC name of (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one (CID 147180242) is (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one.

What is the SMILES notation for (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one?

The canonical SMILES for (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one is CC[C@H](C)CN[C@@H]1CO[C@]2(CC[C@@H]3C(=C(C)C2)C[C@H]2[C@H]3CCC3=CC(=O)CC[C@@]32C)[C@@H]1C.

What is the InChIKey of (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one?

The InChIKey is BZLMZBWTXWZHQE-PFAFMJOHSA-N. The full InChI is InChI=1S/C29H45NO2/c1-6-18(2)16-30-27-17-32-29(20(27)4)12-10-23-24-8-7-21-13-22(31)9-11-28(21,5)26(24)14-25(23)19(3)15-29/h13,18,20,23-24,26-27,30H,6-12,14-17H2,1-5H3/t18-,20+,23-,24-,26-,27+,28-,29-/m0/s1.

What are the key properties of (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one?

(3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one has a molecular weight of 439.68 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4'S,6aS,6bS,9S,12aS,12bR)-3',11,12b-trimethyl-4'-[[(2S)-2-methylbutyl]amino]spiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-oxolane]-3-one is sourced from PubChem (CID 147180242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).