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

C28H40ClNO6S — CID 10209558

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

(3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 10209558) has the molecular formula C28H40ClNO6S and a molecular weight of 554.15 g/mol. Its IUPAC name is (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 10209558
• Molecular Formula: C28H40ClNO6S
• Molecular Weight: 554.15 g/mol
• Exact Mass: 553.23
• IUPAC Name: (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2csc(C)n2)CC2OC2(Cl)CCC[C@H](C)[C@@H]1O
• InChI: InChI=1S/C28H40ClNO6S/c1-7-9-20-25(33)16(2)10-8-11-28(29)23(36-28)13-21(17(3)12-19-15-37-18(4)30-19)35-24(32)14-22(31)27(5,6)26(20)34/h7,12,15-16,20-23,25,31,33H,1,8-11,13-14H2,2-6H3/b17-12+/t16-,20+,21-,22-,23?,25-,28?/m0/s1
• InChIKey: UIYMCZXBVHRCQJ-VFQYWOEDSA-N
• XLogP: 5.21
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.15
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 10209558) is (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(C)=C/c2csc(C)n2)CC2OC2(Cl)CCC[C@H](C)[C@@H]1O.

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

The InChIKey is UIYMCZXBVHRCQJ-VFQYWOEDSA-N. The full InChI is InChI=1S/C28H40ClNO6S/c1-7-9-20-25(33)16(2)10-8-11-28(29)23(36-28)13-21(17(3)12-19-15-37-18(4)30-19)35-24(32)14-22(31)27(5,6)26(20)34/h7,12,15-16,20-23,25,31,33H,1,8-11,13-14H2,2-6H3/b17-12+/t16-,20+,21-,22-,23?,25-,28?/m0/s1.

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

(3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 554.15 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11S,12S)-16-chloro-7,11-dihydroxy-8,8,12-trimethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 10209558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).