(4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol

C27H22O — CID 10666371

IUPAC(4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol
SMILESO[C@H]1CCC23c4ccccc4C(c4ccccc42)[C@@H]2C=C[C@]13c1ccccc12
InChIInChI=1S/C27H22O/c28-24-14-16-26-22-11-5-2-8-19(22)25(20-9-3-6-12-23(20)26)18-13-15-27(24,26)21-10-4-1-7-17(18)21/h1-13,15,18,24-25,28H,14,16H2/t18-,24+,25?,26?,27+/m1/s1
InChIKeyAEBGKXYAJHGSLR-RFRRBZHFSA-N
MW362.47 g/mol
LogP5.18
Rot. Bonds

About (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol

(4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol (PubChem CID 10666371) has the molecular formula C27H22O and a molecular weight of 362.47 g/mol. Its IUPAC name is (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol.

Molecular Properties

Compound Name(4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol
PubChem CID10666371
Molecular FormulaC27H22O
Molecular Weight362.47 g/mol
Exact Mass362.17
IUPAC Name(4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol
SMILESO[C@H]1CCC23c4ccccc4C(c4ccccc42)[C@@H]2C=C[C@]13c1ccccc12
InChIInChI=1S/C27H22O/c28-24-14-16-26-22-11-5-2-8-19(22)25(20-9-3-6-12-23(20)26)18-13-15-27(24,26)21-10-4-1-7-17(18)21/h1-13,15,18,24-25,28H,14,16H2/t18-,24+,25?,26?,27+/m1/s1
InChIKeyAEBGKXYAJHGSLR-RFRRBZHFSA-N
XLogP5.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol?
The IUPAC name of (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol (CID 10666371) is (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol.
What is the SMILES notation for (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol?
The canonical SMILES for (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol is O[C@H]1CCC23c4ccccc4C(c4ccccc42)[C@@H]2C=C[C@]13c1ccccc12.
What is the InChIKey of (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol?
The InChIKey is AEBGKXYAJHGSLR-RFRRBZHFSA-N. The full InChI is InChI=1S/C27H22O/c28-24-14-16-26-22-11-5-2-8-19(22)25(20-9-3-6-12-23(20)26)18-13-15-27(24,26)21-10-4-1-7-17(18)21/h1-13,15,18,24-25,28H,14,16H2/t18-,24+,25?,26?,27+/m1/s1.
What are the key properties of (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol?
(4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol has a molecular weight of 362.47 g/mol, XLogP of 5.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,12S)-heptacyclo[11.6.6.25,12.01,5.06,11.014,19.020,25]heptacosa-6,8,10,14,16,18,20,22,24,26-decaen-4-ol is sourced from PubChem (CID 10666371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).