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

C36H41NO7 — CID 174274780

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174274780) has the molecular formula C36H41NO7 and a molecular weight of 599.72 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174274780
• Molecular Formula: C36H41NO7
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.29
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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](c3ccn(C4(c5ccc(CO)cc5)CC4)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C36H41NO7/c1-33-11-9-25(40)15-24(33)7-8-26-27-16-30-36(29(42)20-39,34(27,2)17-28(41)31(26)33)44-32(43-30)22-10-14-37(18-22)35(12-13-35)23-5-3-21(19-38)4-6-23/h3-6,9-11,14-15,18,26-28,30-32,38-39,41H,7-8,12-13,16-17,19-20H2,1-2H3/t26-,27-,28-,30+,31+,32+,33-,34-,36+/m0/s1
• InChIKey: VRTOXAZUNJUVNE-MQKWPDNKSA-N
• XLogP: 4.12
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174274780) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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](c3ccn(C4(c5ccc(CO)cc5)CC4)c3)O[C@]12C(=O)CO.

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

The InChIKey is VRTOXAZUNJUVNE-MQKWPDNKSA-N. The full InChI is InChI=1S/C36H41NO7/c1-33-11-9-25(40)15-24(33)7-8-26-27-16-30-36(29(42)20-39,34(27,2)17-28(41)31(26)33)44-32(43-30)22-10-14-37(18-22)35(12-13-35)23-5-3-21(19-38)4-6-23/h3-6,9-11,14-15,18,26-28,30-32,38-39,41H,7-8,12-13,16-17,19-20H2,1-2H3/t26-,27-,28-,30+,31+,32+,33-,34-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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 599.72 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[1-[1-[4-(hydroxymethyl)phenyl]cyclopropyl]pyrrol-3-yl]-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 174274780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).