3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate

C38H68O5 — CID 10952169

IUPAC3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate
SMILESCCCCCCCC(=O)OCCCC1[C@]2(C)CC[C@@]3(C)[C@H]([C@@H](C)CC[C@@H](O)C(C)(C)O)CC[C@]3(C)[C@H]2CC[C@]12OC2(C)C
InChIInChI=1S/C38H68O5/c1-10-11-12-13-14-17-32(40)42-26-15-16-30-35(7)24-25-36(8)28(27(2)18-19-31(39)33(3,4)41)20-22-37(36,9)29(35)21-23-38(30)34(5,6)43-38/h27-31,39,41H,10-26H2,1-9H3/t27-,28-,29-,30?,31+,35+,36-,37+,38-/m0/s1
InChIKeySBQSBCCBTBKKFA-QERUSBRNSA-N
MW604.96 g/mol
LogP9.01
Rot. Bonds15

About 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate

3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate (PubChem CID 10952169) has the molecular formula C38H68O5 and a molecular weight of 604.96 g/mol. Its IUPAC name is 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate.

Molecular Properties

Compound Name3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate
PubChem CID10952169
Molecular FormulaC38H68O5
Molecular Weight604.96 g/mol
Exact Mass604.51
IUPAC Name3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate
SMILESCCCCCCCC(=O)OCCCC1[C@]2(C)CC[C@@]3(C)[C@H]([C@@H](C)CC[C@@H](O)C(C)(C)O)CC[C@]3(C)[C@H]2CC[C@]12OC2(C)C
InChIInChI=1S/C38H68O5/c1-10-11-12-13-14-17-32(40)42-26-15-16-30-35(7)24-25-36(8)28(27(2)18-19-31(39)33(3,4)41)20-22-37(36,9)29(35)21-23-38(30)34(5,6)43-38/h27-31,39,41H,10-26H2,1-9H3/t27-,28-,29-,30?,31+,35+,36-,37+,38-/m0/s1
InChIKeySBQSBCCBTBKKFA-QERUSBRNSA-N
XLogP9.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate?
The IUPAC name of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate (CID 10952169) is 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate.
What is the SMILES notation for 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate?
The canonical SMILES for 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate is CCCCCCCC(=O)OCCCC1[C@]2(C)CC[C@@]3(C)[C@H]([C@@H](C)CC[C@@H](O)C(C)(C)O)CC[C@]3(C)[C@H]2CC[C@]12OC2(C)C.
What is the InChIKey of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate?
The InChIKey is SBQSBCCBTBKKFA-QERUSBRNSA-N. The full InChI is InChI=1S/C38H68O5/c1-10-11-12-13-14-17-32(40)42-26-15-16-30-35(7)24-25-36(8)28(27(2)18-19-31(39)33(3,4)41)20-22-37(36,9)29(35)21-23-38(30)34(5,6)43-38/h27-31,39,41H,10-26H2,1-9H3/t27-,28-,29-,30?,31+,35+,36-,37+,38-/m0/s1.
What are the key properties of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate?
3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate has a molecular weight of 604.96 g/mol, XLogP of 9.01, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate is sourced from PubChem (CID 10952169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).