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

C35H40N2O5 — CID 157207184

About 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone

1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (PubChem CID 157207184) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
• PubChem CID: 157207184
• Molecular Formula: C35H40N2O5
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone
• SMILES: C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(Nc4cccc(N)c4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C35H40N2O5/c1-20-13-14-33(2)22(15-20)9-12-26-27-17-30-35(29(40)19-38,34(27,3)18-28(39)31(26)33)42-32(41-30)21-7-10-24(11-8-21)37-25-6-4-5-23(36)16-25/h4-8,10-11,13-16,26-28,30-32,37-39H,1,9,12,17-19,36H2,2-3H3/t26-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1
• InChIKey: ARMJOIRASSOAGF-MJHMFWKOSA-N
• XLogP: 5.60
• TPSA: 114.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone (CID 157207184) is 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone.

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

The canonical SMILES for 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is C=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@H](c3ccc(Nc4cccc(N)c4)cc3)O[C@]12C(=O)CO.

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

The InChIKey is ARMJOIRASSOAGF-MJHMFWKOSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-20-13-14-33(2)22(15-20)9-12-26-27-17-30-35(29(40)19-38,34(27,3)18-28(39)31(26)33)42-32(41-30)21-7-10-24(11-8-21)37-25-6-4-5-23(36)16-25/h4-8,10-11,13-16,26-28,30-32,37-39H,1,9,12,17-19,36H2,2-3H3/t26-,27-,28-,30+,31+,32-,33-,34-,35+/m0/s1.

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

1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone has a molecular weight of 568.71 g/mol, XLogP of 5.60, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,4R,6S,8S,9S,11S,12S,13R)-6-[4-(3-aminoanilino)phenyl]-11-hydroxy-9,13-dimethyl-16-methylidene-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 157207184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).