(2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one

C29H46O2 — CID 102127780

IUPAC(2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one
SMILESC=C1[C@@H](O)CC[C@]2(C)C3=C4[C@@H](C[C@@H]12)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC3
InChIInChI=1S/C29H46O2/c1-17(2)18(3)8-9-19(4)22-10-11-26(31)21-16-24-20(5)25(30)13-15-28(24,6)23-12-14-29(22,7)27(21)23/h17-19,21-22,24-25,30H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,22-,24+,25+,28-,29-/m1/s1
InChIKeyQKIDAKSZXWINRJ-ZGQXDLOVSA-N
MW426.69 g/mol
LogP7.12
Rot. Bonds5

About (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one

(2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one (PubChem CID 102127780) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one.

Molecular Properties

Compound Name(2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one
PubChem CID102127780
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name(2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one
SMILESC=C1[C@@H](O)CC[C@]2(C)C3=C4[C@@H](C[C@@H]12)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC3
InChIInChI=1S/C29H46O2/c1-17(2)18(3)8-9-19(4)22-10-11-26(31)21-16-24-20(5)25(30)13-15-28(24,6)23-12-14-29(22,7)27(21)23/h17-19,21-22,24-25,30H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,22-,24+,25+,28-,29-/m1/s1
InChIKeyQKIDAKSZXWINRJ-ZGQXDLOVSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one?
The IUPAC name of (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one (CID 102127780) is (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one.
What is the SMILES notation for (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one?
The canonical SMILES for (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one is C=C1[C@@H](O)CC[C@]2(C)C3=C4[C@@H](C[C@@H]12)C(=O)CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC3.
What is the InChIKey of (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one?
The InChIKey is QKIDAKSZXWINRJ-ZGQXDLOVSA-N. The full InChI is InChI=1S/C29H46O2/c1-17(2)18(3)8-9-19(4)22-10-11-26(31)21-16-24-20(5)25(30)13-15-28(24,6)23-12-14-29(22,7)27(21)23/h17-19,21-22,24-25,30H,5,8-16H2,1-4,6-7H3/t18-,19-,21+,22-,24+,25+,28-,29-/m1/s1.
What are the key properties of (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one?
(2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one has a molecular weight of 426.69 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R,9R,13R,14R)-13-[(2R,5R)-5,6-dimethylheptan-2-yl]-5-hydroxy-2,14-dimethyl-6-methylidenetetracyclo[7.7.1.02,7.014,17]heptadec-1(17)-en-10-one is sourced from PubChem (CID 102127780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).