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

C28H41NO3 — CID 170306018

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

[5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol (PubChem CID 170306018) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is [5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol
• PubChem CID: 170306018
• Molecular Formula: C28H41NO3
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.31
• IUPAC Name: [5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol
• SMILES: COC1C[C@H]2[C@@H]3CC[C@H](C(C)Oc4cncc(CO)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]132
• InChI: InChI=1S/C28H41NO3/c1-17(32-20-11-18(16-30)14-29-15-20)22-5-6-23-21-12-25(31-4)28-13-19(28)7-10-27(28,3)24(21)8-9-26(22,23)2/h11,14-15,17,19,21-25,30H,5-10,12-13,16H2,1-4H3/t17?,19-,21+,22-,23+,24+,25?,26-,27-,28-/m1/s1
• InChIKey: BYJOXJWTCWUOIZ-NONBGWDQSA-N
• XLogP: 5.62
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol (CID 170306018) is [5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol.

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

The canonical SMILES for [5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol is COC1C[C@H]2[C@@H]3CC[C@H](C(C)Oc4cncc(CO)c4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]132.

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

The InChIKey is BYJOXJWTCWUOIZ-NONBGWDQSA-N. The full InChI is InChI=1S/C28H41NO3/c1-17(32-20-11-18(16-30)14-29-15-20)22-5-6-23-21-12-25(31-4)28-13-19(28)7-10-27(28,3)24(21)8-9-26(22,23)2/h11,14-15,17,19,21-25,30H,5-10,12-13,16H2,1-4H3/t17?,19-,21+,22-,23+,24+,25?,26-,27-,28-/m1/s1.

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

[5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol has a molecular weight of 439.64 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[1-[(1S,2R,5R,7S,10S,11S,14S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethoxy]-3-pyridinyl]methanol is sourced from PubChem (CID 170306018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).