(3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol

C28H48O3 — CID 22797857

About (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol

(3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol (PubChem CID 22797857) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol.

Molecular Properties

• Compound Name: (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol
• PubChem CID: 22797857
• Molecular Formula: C28H48O3
• Molecular Weight: 432.69 g/mol
• Exact Mass: 432.36
• IUPAC Name: (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312
• InChI: InChI=1S/C28H48O3/c1-17(7-10-23(29)25(2,3)30)20-8-9-21-19-15-24(31-6)28-16-18(28)11-14-27(28,5)22(19)12-13-26(20,21)4/h17-24,29-30H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22+,23-,24-,26-,27-,28+/m1/s1
• InChIKey: QJXFABBATQJESO-UDLDQEGJSA-N
• XLogP: 5.82
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol?

The IUPAC name of (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol (CID 22797857) is (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol.

What is the SMILES notation for (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol?

The canonical SMILES for (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312.

What is the InChIKey of (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol?

The InChIKey is QJXFABBATQJESO-UDLDQEGJSA-N. The full InChI is InChI=1S/C28H48O3/c1-17(7-10-23(29)25(2,3)30)20-8-9-21-19-15-24(31-6)28-16-18(28)11-14-27(28,5)22(19)12-13-26(20,21)4/h17-24,29-30H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22+,23-,24-,26-,27-,28+/m1/s1.

What are the key properties of (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol?

(3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol has a molecular weight of 432.69 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptane-2,3-diol is sourced from PubChem (CID 22797857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).