CID 59142169

C27H41O — CID 59142169

IUPAC—
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2([C@H](C)/C=C/[C@H](C)C(C)C)[CH]CC[C@@H]12
InChIInChI=1S/C27H41O/c1-19(2)20(3)10-12-22(5)27-16-6-8-23(26(27)9-7-17-27)13-14-24-18-25(28)15-11-21(24)4/h10,12-14,17,19-20,22,25-26,28H,4,6-9,11,15-16,18H2,1-3,5H3/b12-10+,23-13+,24-14-/t20-,22+,25-,26-,27+/m0/s1
InChIKeyRAZJDGQSLQUHEF-PZZQFOOASA-N
MW381.62 g/mol
LogP7.21
Rot. Bonds5

About CID 59142169

CID 59142169 (PubChem CID 59142169) has the molecular formula C27H41O and a molecular weight of 381.62 g/mol.

Molecular Properties

Compound NameCID 59142169
PubChem CID59142169
Molecular FormulaC27H41O
Molecular Weight381.62 g/mol
Exact Mass381.32
IUPAC Name—
SMILESC=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2([C@H](C)/C=C/[C@H](C)C(C)C)[CH]CC[C@@H]12
InChIInChI=1S/C27H41O/c1-19(2)20(3)10-12-22(5)27-16-6-8-23(26(27)9-7-17-27)13-14-24-18-25(28)15-11-21(24)4/h10,12-14,17,19-20,22,25-26,28H,4,6-9,11,15-16,18H2,1-3,5H3/b12-10+,23-13+,24-14-/t20-,22+,25-,26-,27+/m0/s1
InChIKeyRAZJDGQSLQUHEF-PZZQFOOASA-N
XLogP7.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.62
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(3aS)-7a-[(E,5R)-5,6-dimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 155148014
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811
(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 86280331
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6540731
(1S,3Z)-3-[(2E)-2-[1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 59753066
(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
cis-(1R,3R)-5-[2-[(1R,7aS)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-1-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87815790
1-[(1R,3aS,4E,7aS)-1-hydroxy-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]ethanone
CID 87308885
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89322129
3-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2E)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]phenol
CID 11972293
(1R,3Z)-3-[(2E)-2-[1-[(E,2S,5R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 176520112
(6R)-6-[(1R,7aR)-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-en-3-one
CID 57116123

Frequently Asked Questions

What is the IUPAC name of CID 59142169?
The IUPAC name of CID 59142169 (CID 59142169) is not available.
What is the SMILES notation for CID 59142169?
The canonical SMILES for CID 59142169 is C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2([C@H](C)/C=C/[C@H](C)C(C)C)[CH]CC[C@@H]12.
What is the InChIKey of CID 59142169?
The InChIKey is RAZJDGQSLQUHEF-PZZQFOOASA-N. The full InChI is InChI=1S/C27H41O/c1-19(2)20(3)10-12-22(5)27-16-6-8-23(26(27)9-7-17-27)13-14-24-18-25(28)15-11-21(24)4/h10,12-14,17,19-20,22,25-26,28H,4,6-9,11,15-16,18H2,1-3,5H3/b12-10+,23-13+,24-14-/t20-,22+,25-,26-,27+/m0/s1.
What are the key properties of CID 59142169?
CID 59142169 has a molecular weight of 381.62 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59142169 is sourced from PubChem (CID 59142169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).