[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate

C37H62O8 — CID 11534683

About [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate

[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate (PubChem CID 11534683) has the molecular formula C37H62O8 and a molecular weight of 634.90 g/mol. Its IUPAC name is [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
• PubChem CID: 11534683
• Molecular Formula: C37H62O8
• Molecular Weight: 634.90 g/mol
• Exact Mass: 634.44
• IUPAC Name: [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate
• SMILES: CO[C@@H]1O[C@@H](C(O)C(C)(CO)OC)C[C@H]1[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@]13C
• InChI: InChI=1S/C37H62O8/c1-21(2)16-29(40)45-28-12-13-33(5)25-11-14-36-19-37(36,35(25,7)27(39)18-26(33)32(28,3)4)15-10-23(36)22-17-24(44-31(22)42-8)30(41)34(6,20-38)43-9/h21-28,30-31,38-39,41H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28+,30?,31+,33+,34?,35-,36+,37+/m0/s1
• InChIKey: BEZYUJKWEKDPAC-HCLMRCSASA-N
• XLogP: 5.49
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate?

The IUPAC name of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate (CID 11534683) is [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate.

What is the SMILES notation for [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate?

The canonical SMILES for [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate is CO[C@@H]1O[C@@H](C(O)C(C)(CO)OC)C[C@H]1[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(=O)CC(C)C)C(C)(C)[C@@H]2C[C@@H](O)[C@]13C.

What is the InChIKey of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate?

The InChIKey is BEZYUJKWEKDPAC-HCLMRCSASA-N. The full InChI is InChI=1S/C37H62O8/c1-21(2)16-29(40)45-28-12-13-33(5)25-11-14-36-19-37(36,35(25,7)27(39)18-26(33)32(28,3)4)15-10-23(36)22-17-24(44-31(22)42-8)30(41)34(6,20-38)43-9/h21-28,30-31,38-39,41H,10-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28+,30?,31+,33+,34?,35-,36+,37+/m0/s1.

What are the key properties of [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate?

[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate has a molecular weight of 634.90 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R,3S,5R)-5-(1,3-dihydroxy-2-methoxy-2-methylpropyl)-2-methoxyoxolan-3-yl]-3-hydroxy-2,6,6,10-tetramethyl-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] 3-methylbutanoate is sourced from PubChem (CID 11534683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).