(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C36H39ClO7 — CID 174274264

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174274264) has the molecular formula C36H39ClO7 and a molecular weight of 619.15 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174274264
• Molecular Formula: C36H39ClO7
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.24
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(CO)c(Cl)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C36H39ClO7/c1-34-12-11-25(40)15-24(34)9-10-26-27-16-31-36(30(42)19-39,35(27,2)17-29(41)32(26)34)44-33(43-31)22-6-3-20(4-7-22)13-21-5-8-23(18-38)28(37)14-21/h3-8,11-12,14-15,26-27,29,31-33,38-39,41H,9-10,13,16-19H2,1-2H3/t26-,27-,29-,31+,32+,33+,34-,35-,36+/m0/s1
• InChIKey: MSRWIUPFFLIPIY-KRJSODIWSA-N
• XLogP: 5.03
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174274264) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(CO)c(Cl)c4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is MSRWIUPFFLIPIY-KRJSODIWSA-N. The full InChI is InChI=1S/C36H39ClO7/c1-34-12-11-25(40)15-24(34)9-10-26-27-16-31-36(30(42)19-39,35(27,2)17-29(41)32(26)34)44-33(43-31)22-6-3-20(4-7-22)13-21-5-8-23(18-38)28(37)14-21/h3-8,11-12,14-15,26-27,29,31-33,38-39,41H,9-10,13,16-19H2,1-2H3/t26-,27-,29-,31+,32+,33+,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 619.15 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[4-[[3-chloro-4-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 174274264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).