(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C29H41NO7 — CID 90967309

About (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 90967309) has the molecular formula C29H41NO7 and a molecular weight of 515.65 g/mol. Its IUPAC name is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 90967309
• Molecular Formula: C29H41NO7
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.29
• IUPAC Name: (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C[C@H]1CCCC2(C)OC2C[C@@H](C=Cc2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](CC2CO2)[C@@H]1O
• InChI: InChI=1S/C29H41NO7/c1-18-8-7-12-29(4)24(37-29)15-20(11-10-19-9-5-6-13-30-19)36-25(32)16-23(31)28(2,3)27(34)22(26(18)33)14-21-17-35-21/h5-6,9-11,13,18,20-24,26,31,33H,7-8,12,14-17H2,1-4H3/t18-,20+,21?,22+,23-,24?,26+,29?/m0/s1
• InChIKey: SSKKOTCGUSWHEK-PXLMKDIOSA-N
• XLogP: 3.49
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 90967309) is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C[C@H]1CCCC2(C)OC2C[C@@H](C=Cc2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](CC2CO2)[C@@H]1O.

What is the InChIKey of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is SSKKOTCGUSWHEK-PXLMKDIOSA-N. The full InChI is InChI=1S/C29H41NO7/c1-18-8-7-12-29(4)24(37-29)15-20(11-10-19-9-5-6-13-30-19)36-25(32)16-23(31)28(2,3)27(34)22(26(18)33)14-21-17-35-21/h5-6,9-11,13,18,20-24,26,31,33H,7-8,12,14-17H2,1-4H3/t18-,20+,21?,22+,23-,24?,26+,29?/m0/s1.

What are the key properties of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 515.65 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 90967309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).