(1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H40ClNO6 — CID 91089545

About (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91089545) has the molecular formula C28H40ClNO6 and a molecular weight of 522.08 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 91089545
• Molecular Formula: C28H40ClNO6
• Molecular Weight: 522.08 g/mol
• Exact Mass: 521.25
• IUPAC Name: (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(=Cc1ccc(Cl)cn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C28H40ClNO6/c1-16-8-7-11-28(6)23(36-28)13-21(17(2)12-20-10-9-19(29)15-30-20)35-24(32)14-22(31)27(4,5)26(34)18(3)25(16)33/h9-10,12,15-16,18,21-23,25,31,33H,7-8,11,13-14H2,1-6H3/t16-,18+,21-,22-,23-,25-,28+/m0/s1
• InChIKey: RBLIOIQLGGGDIT-RICJPQLZSA-N
• XLogP: 4.76
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.08
LogP ≤ 5	4.76
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 (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 91089545) is (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC(=Cc1ccc(Cl)cn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

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

The InChIKey is RBLIOIQLGGGDIT-RICJPQLZSA-N. The full InChI is InChI=1S/C28H40ClNO6/c1-16-8-7-11-28(6)23(36-28)13-21(17(2)12-20-10-9-19(29)15-30-20)35-24(32)14-22(31)27(4,5)26(34)18(3)25(16)33/h9-10,12,15-16,18,21-23,25,31,33H,7-8,11,13-14H2,1-6H3/t16-,18+,21-,22-,23-,25-,28+/m0/s1.

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

(1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 522.08 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91089545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).