[2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol

C29H43NO3 — CID 170306491

About [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol

[2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol (PubChem CID 170306491) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol
• PubChem CID: 170306491
• Molecular Formula: C29H43NO3
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.32
• IUPAC Name: [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol
• SMILES: COC1C[C@H]2[C@@H]3CC[C@H](C(C)COc4cc(CO)ccn4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]132
• InChI: InChI=1S/C29H43NO3/c1-18(17-33-26-13-19(16-31)9-12-30-26)22-5-6-23-21-14-25(32-4)29-15-20(29)7-11-28(29,3)24(21)8-10-27(22,23)2/h9,12-13,18,20-25,31H,5-8,10-11,14-17H2,1-4H3/t18?,20-,21+,22-,23+,24+,25?,27-,28-,29-/m1/s1
• InChIKey: JGXZTSNPBFNCGE-AYYHEMLOSA-N
• XLogP: 5.87
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol?

The IUPAC name of [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol (CID 170306491) is [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol.

What is the SMILES notation for [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol?

The canonical SMILES for [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol is COC1C[C@H]2[C@@H]3CC[C@H](C(C)COc4cc(CO)ccn4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@]132.

What is the InChIKey of [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol?

The InChIKey is JGXZTSNPBFNCGE-AYYHEMLOSA-N. The full InChI is InChI=1S/C29H43NO3/c1-18(17-33-26-13-19(16-31)9-12-30-26)22-5-6-23-21-14-25(32-4)29-15-20(29)7-11-28(29,3)24(21)8-10-27(22,23)2/h9,12-13,18,20-25,31H,5-8,10-11,14-17H2,1-4H3/t18?,20-,21+,22-,23+,24+,25?,27-,28-,29-/m1/s1.

What are the key properties of [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol?

[2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol has a molecular weight of 453.67 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(1S,2R,5R,7S,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-4-pyridinyl]methanol is sourced from PubChem (CID 170306491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).