(E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol

C29H48O2 — CID 14481898

About (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol

(E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol (PubChem CID 14481898) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol.

Molecular Properties

• Compound Name: (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol
• PubChem CID: 14481898
• Molecular Formula: C29H48O2
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.37
• IUPAC Name: (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol
• SMILES: CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@H](O)/C=C(\C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312
• InChI: InChI=1S/C29H48O2/c1-17(2)18(3)14-25(30)19(4)22-8-9-23-21-15-26(31-7)29-16-20(29)10-13-28(29,6)24(21)11-12-27(22,23)5/h14,17,19-26,30H,8-13,15-16H2,1-7H3/b18-14+/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-/m0/s1
• InChIKey: UOSCSLPHFFCPSA-UQUKTENNSA-N
• XLogP: 6.87
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol?

The IUPAC name of (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol (CID 14481898) is (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol.

What is the SMILES notation for (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol?

The canonical SMILES for (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol is CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@H](O)/C=C(\C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]312.

What is the InChIKey of (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol?

The InChIKey is UOSCSLPHFFCPSA-UQUKTENNSA-N. The full InChI is InChI=1S/C29H48O2/c1-17(2)18(3)14-25(30)19(4)22-8-9-23-21-15-26(31-7)29-16-20(29)10-13-28(29,6)24(21)11-12-27(22,23)5/h14,17,19-26,30H,8-13,15-16H2,1-7H3/b18-14+/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-/m0/s1.

What are the key properties of (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol?

(E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol has a molecular weight of 428.70 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylhept-4-en-3-ol is sourced from PubChem (CID 14481898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).