(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

About (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (PubChem CID 164769817) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

Molecular Properties

Compound Name	(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
PubChem CID	164769817
Molecular Formula	C30H48O6
Molecular Weight	504.71 g/mol
Exact Mass	504.35
IUPAC Name	(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
SMILES	C=C(C)C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)OO
InChI	InChI=1S/C30H48O6/c1-17(2)20(36-35)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(33)34)23(31)15-24(32)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-32,35H,1,7-16H2,2-6H3,(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,26-,27+,28+,29+,30-/m1/s1
InChIKey	DBWPILOLPUDSNJ-WPQWYUJASA-N
XLogP	5.67
TPSA	107.22 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

The IUPAC name of (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (CID 164769817) is (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid.

What is the SMILES notation for (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

The canonical SMILES for (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is C=C(C)C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C)OO.

What is the InChIKey of (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

The InChIKey is DBWPILOLPUDSNJ-WPQWYUJASA-N. The full InChI is InChI=1S/C30H48O6/c1-17(2)20(36-35)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(33)34)23(31)15-24(32)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-32,35H,1,7-16H2,2-6H3,(H,33,34)/t18-,19-,20?,21+,22-,23+,24+,26-,27+,28+,29+,30-/m1/s1.

What are the key properties of (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid?

(1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid has a molecular weight of 504.71 g/mol, XLogP of 5.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S,6S,7S,8S,11S,12S,15R,16R)-15-[(2R)-5-hydroperoxy-6-methylhept-6-en-2-yl]-4,6-dihydroxy-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid is sourced from PubChem (CID 164769817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).