(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C30H45NO6 — CID 90984970

About (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 90984970) has the molecular formula C30H45NO6 and a molecular weight of 515.69 g/mol. Its IUPAC name is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-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-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 90984970
• Molecular Formula: C30H45NO6
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.32
• IUPAC Name: (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CCC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)CC2OC2(C)CCC[C@H](C)[C@H]1O
• InChI: InChI=1S/C30H45NO6/c1-7-11-22-27(34)19(2)12-10-14-30(6)25(37-30)17-23(20(3)16-21-13-8-9-15-31-21)36-26(33)18-24(32)29(4,5)28(22)35/h8-9,13,15-16,19,22-25,27,32,34H,7,10-12,14,17-18H2,1-6H3/t19-,22-,23-,24-,25?,27+,30?/m0/s1
• InChIKey: ABMJZZKAWDHBGV-ISSRBLSOSA-N
• XLogP: 4.89
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-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-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 90984970) is (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-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-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-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-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CCC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)CC2OC2(C)CCC[C@H](C)[C@H]1O.

What is the InChIKey of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is ABMJZZKAWDHBGV-ISSRBLSOSA-N. The full InChI is InChI=1S/C30H45NO6/c1-7-11-22-27(34)19(2)12-10-14-30(6)25(37-30)17-23(20(3)16-21-13-8-9-15-31-21)36-26(33)18-24(32)29(4,5)28(22)35/h8-9,13,15-16,19,22-25,27,32,34H,7,10-12,14,17-18H2,1-6H3/t19-,22-,23-,24-,25?,27+,30?/m0/s1.

What are the key properties of (3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 515.69 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 90984970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).