(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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

C38H43NO7 — CID 174273254

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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-[3-[[4-amino-3-(1-hydroxycyclopropyl)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 174273254) has the molecular formula C38H43NO7 and a molecular weight of 625.76 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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-[3-[[4-amino-3-(1-hydroxycyclopropyl)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: 174273254
• Molecular Formula: C38H43NO7
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.30
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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](c3cccc(Cc4ccc(N)c(C5(O)CC5)c4)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C38H43NO7/c1-35-11-10-25(41)17-24(35)7-8-26-27-18-32-38(31(43)20-40,36(27,2)19-30(42)33(26)35)46-34(45-32)23-5-3-4-21(15-23)14-22-6-9-29(39)28(16-22)37(44)12-13-37/h3-6,9-11,15-17,26-27,30,32-34,40,42,44H,7-8,12-14,18-20,39H2,1-2H3/t26-,27-,30-,32+,33+,34+,35-,36-,38+/m0/s1
• InChIKey: GIEBLOVOFDZKAQ-HRKGQNJYSA-N
• XLogP: 4.44
• TPSA: 139.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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-[3-[[4-amino-3-(1-hydroxycyclopropyl)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 174273254) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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-[3-[[4-amino-3-(1-hydroxycyclopropyl)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-[3-[[4-amino-3-(1-hydroxycyclopropyl)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](c3cccc(Cc4ccc(N)c(C5(O)CC5)c4)c3)O[C@]12C(=O)CO.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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 GIEBLOVOFDZKAQ-HRKGQNJYSA-N. The full InChI is InChI=1S/C38H43NO7/c1-35-11-10-25(41)17-24(35)7-8-26-27-18-32-38(31(43)20-40,36(27,2)19-30(42)33(26)35)46-34(45-32)23-5-3-4-21(15-23)14-22-6-9-29(39)28(16-22)37(44)12-13-37/h3-6,9-11,15-17,26-27,30,32-34,40,42,44H,7-8,12-14,18-20,39H2,1-2H3/t26-,27-,30-,32+,33+,34+,35-,36-,38+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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-[3-[[4-amino-3-(1-hydroxycyclopropyl)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 625.76 g/mol, XLogP of 4.44, 6 rotatable bonds, 4 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)-6-[3-[[4-amino-3-(1-hydroxycyclopropyl)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 174273254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).