(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol

C30H52O4 — CID 10648275

About (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol

(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol (PubChem CID 10648275) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol.

Molecular Properties

• Compound Name: (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol
• PubChem CID: 10648275
• Molecular Formula: C30H52O4
• Molecular Weight: 476.74 g/mol
• Exact Mass: 476.39
• IUPAC Name: (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol
• SMILES: C=C1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@H]23)[C@@]2(C)C[C@@H](O)[C@@H](O)C[C@H]12
• InChI: InChI=1S/C30H52O4/c1-16(2)18(4)27(33)28(34)19(5)21-10-11-22-20-9-8-17(3)24-14-25(31)26(32)15-30(24,7)23(20)12-13-29(21,22)6/h16,18-28,31-34H,3,8-15H2,1-2,4-7H3/t18-,19-,20-,21+,22-,23-,24+,25-,26+,27+,28+,29+,30+/m0/s1
• InChIKey: RCAFYAHHAOKAKX-UJLXKNQBSA-N
• XLogP: 5.18
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.74
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol?

The IUPAC name of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol (CID 10648275) is (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol.

What is the SMILES notation for (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol?

The canonical SMILES for (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol is C=C1CC[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@H]23)[C@@]2(C)C[C@@H](O)[C@@H](O)C[C@H]12.

What is the InChIKey of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol?

The InChIKey is RCAFYAHHAOKAKX-UJLXKNQBSA-N. The full InChI is InChI=1S/C30H52O4/c1-16(2)18(4)27(33)28(34)19(5)21-10-11-22-20-9-8-17(3)24-14-25(31)26(32)15-30(24,7)23(20)12-13-29(21,22)6/h16,18-28,31-34H,3,8-15H2,1-2,4-7H3/t18-,19-,20-,21+,22-,23-,24+,25-,26+,27+,28+,29+,30+/m0/s1.

What are the key properties of (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol?

(1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol has a molecular weight of 476.74 g/mol, XLogP of 5.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,5S,7R,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,16-dimethyl-8-methylidenetetracyclo[9.7.0.02,7.012,16]octadecane-4,5-diol is sourced from PubChem (CID 10648275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).