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

C30H45NO2 — CID 170306201

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

[2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol (PubChem CID 170306201) has the molecular formula C30H45NO2 and a molecular weight of 451.70 g/mol. Its IUPAC name is [2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol
• PubChem CID: 170306201
• Molecular Formula: C30H45NO2
• Molecular Weight: 451.70 g/mol
• Exact Mass: 451.35
• IUPAC Name: [2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol
• SMILES: COC1C[C@H]2[C@@H]3CC[C@H](C(C)CCc4ncccc4CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@@]132
• InChI: InChI=1S/C30H45NO2/c1-19(7-10-26-20(18-32)6-5-15-31-26)23-8-9-24-22-16-27(33-4)30-17-21(30)11-14-29(30,3)25(22)12-13-28(23,24)2/h5-6,15,19,21-25,27,32H,7-14,16-18H2,1-4H3/t19?,21-,22+,23-,24+,25+,27?,28-,29-,30+/m1/s1
• InChIKey: IZAIDPHXCSEDOG-VZIIFOPGSA-N
• XLogP: 6.43
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.70
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol (CID 170306201) is [2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol.

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

The canonical SMILES for [2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol is COC1C[C@H]2[C@@H]3CC[C@H](C(C)CCc4ncccc4CO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@@]132.

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

The InChIKey is IZAIDPHXCSEDOG-VZIIFOPGSA-N. The full InChI is InChI=1S/C30H45NO2/c1-19(7-10-26-20(18-32)6-5-15-31-26)23-8-9-24-22-16-27(33-4)30-17-21(30)11-14-29(30,3)25(22)12-13-28(23,24)2/h5-6,15,19,21-25,27,32H,7-14,16-18H2,1-4H3/t19?,21-,22+,23-,24+,25+,27?,28-,29-,30+/m1/s1.

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

[2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol has a molecular weight of 451.70 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(1S,2R,5R,7R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]butyl]-3-pyridinyl]methanol is sourced from PubChem (CID 170306201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).