(1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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

C34H39N3O6 — CID 139443319

IUPAC(1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](c3ccc(NCc4ccc(N)cc4)nc3)O[C@]12C(=O)CO
InChIInChI=1S/C34H39N3O6/c1-32-12-11-23(39)13-21(32)6-9-24-25-14-28-34(27(41)18-38,33(25,2)15-26(40)30(24)32)43-31(42-28)20-5-10-29(37-17-20)36-16-19-3-7-22(35)8-4-19/h3-5,7-8,10-13,17,24-26,28,30-31,38,40H,6,9,14-16,18,35H2,1-2H3,(H,36,37)/t24-,25?,26?,28+,30?,31+,32-,33-,34+/m0/s1
InChIKeyOYPSTIKEUZIVBB-CWEUIDEFSA-N
MW585.70 g/mol
LogP3.88
Rot. Bonds6

About (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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 139443319) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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 CID139443319
Molecular FormulaC34H39N3O6
Molecular Weight585.70 g/mol
Exact Mass585.28
IUPAC Name(1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](c3ccc(NCc4ccc(N)cc4)nc3)O[C@]12C(=O)CO
InChIInChI=1S/C34H39N3O6/c1-32-12-11-23(39)13-21(32)6-9-24-25-14-28-34(27(41)18-38,33(25,2)15-26(40)30(24)32)43-31(42-28)20-5-10-29(37-17-20)36-16-19-3-7-22(35)8-4-19/h3-5,7-8,10-13,17,24-26,28,30-31,38,40H,6,9,14-16,18,35H2,1-2H3,(H,36,37)/t24-,25?,26?,28+,30?,31+,32-,33-,34+/m0/s1
InChIKeyOYPSTIKEUZIVBB-CWEUIDEFSA-N
XLogP3.88
TPSA144.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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 139443319) is (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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]1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](c3ccc(NCc4ccc(N)cc4)nc3)O[C@]12C(=O)CO.
What is the InChIKey of (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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 OYPSTIKEUZIVBB-CWEUIDEFSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-32-12-11-23(39)13-21(32)6-9-24-25-14-28-34(27(41)18-38,33(25,2)15-26(40)30(24)32)43-31(42-28)20-5-10-29(37-17-20)36-16-19-3-7-22(35)8-4-19/h3-5,7-8,10-13,17,24-26,28,30-31,38,40H,6,9,14-16,18,35H2,1-2H3,(H,36,37)/t24-,25?,26?,28+,30?,31+,32-,33-,34+/m0/s1.
What are the key properties of (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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 585.70 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,8S,9S,11S,13R)-6-[6-[(4-aminophenyl)methylamino]-3-pyridinyl]-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 139443319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).