[6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol

C29H43NO3 — CID 169312319

About [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol

[6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol (PubChem CID 169312319) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol
• PubChem CID: 169312319
• Molecular Formula: C29H43NO3
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.32
• IUPAC Name: [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol
• SMILES: COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)COc4ccc(CO)cn4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC3C[C@]312
• InChI: InChI=1S/C29H43NO3/c1-18(17-33-26-8-5-19(16-31)15-30-26)22-6-7-23-21-13-25(32-4)29-14-20(29)9-12-28(29,3)24(21)10-11-27(22,23)2/h5,8,15,18,20-25,31H,6-7,9-14,16-17H2,1-4H3/t18-,20?,21+,22-,23+,24+,25?,27-,28-,29+/m1/s1
• InChIKey: PNJDULWAMZRTDC-JUSQNJJASA-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 [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol?

The IUPAC name of [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol (CID 169312319) is [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol.

What is the SMILES notation for [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol?

The canonical SMILES for [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol is COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)COc4ccc(CO)cn4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC3C[C@]312.

What is the InChIKey of [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol?

The InChIKey is PNJDULWAMZRTDC-JUSQNJJASA-N. The full InChI is InChI=1S/C29H43NO3/c1-18(17-33-26-8-5-19(16-31)15-30-26)22-6-7-23-21-13-25(32-4)29-14-20(29)9-12-28(29,3)24(21)10-11-27(22,23)2/h5,8,15,18,20-25,31H,6-7,9-14,16-17H2,1-4H3/t18-,20?,21+,22-,23+,24+,25?,27-,28-,29+/m1/s1.

What are the key properties of [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol?

[6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-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 [6-[(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propoxy]-3-pyridinyl]methanol is sourced from PubChem (CID 169312319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).