6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione

C50H68N2O6 — CID 163072467

IUPAC6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione
SMILESCNCc1cc(O)cc(C23CCC4(O)CC5(C)C(CCC6=C(C(C)CC(O)C7OC7(C)C7CCCC7c7cccc(N)c7)C(=O)CC65C)C(C)(C2)C4C(C)(C)C3=O)c1
InChIInChI=1S/C50H68N2O6/c1-28(19-37(54)41-48(7,58-41)35-14-10-13-34(35)30-11-9-12-32(51)22-30)40-36-15-16-39-45(4)26-49(31-20-29(25-52-8)21-33(53)23-31)17-18-50(57,42(45)44(2,3)43(49)56)27-47(39,6)46(36,5)24-38(40)55/h9,11-12,20-23,28,34-35,37,39,41-42,52-54,57H,10,13-19,24-27,51H2,1-8H3
InChIKeyKGBBUNSQIFPKIW-UHFFFAOYSA-N
MW793.10 g/mol
LogP8.30
Rot. Bonds9

About 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione

6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione (PubChem CID 163072467) has the molecular formula C50H68N2O6 and a molecular weight of 793.10 g/mol. Its IUPAC name is 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione.

Molecular Properties

Compound Name6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione
PubChem CID163072467
Molecular FormulaC50H68N2O6
Molecular Weight793.10 g/mol
Exact Mass792.51
IUPAC Name6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione
SMILESCNCc1cc(O)cc(C23CCC4(O)CC5(C)C(CCC6=C(C(C)CC(O)C7OC7(C)C7CCCC7c7cccc(N)c7)C(=O)CC65C)C(C)(C2)C4C(C)(C)C3=O)c1
InChIInChI=1S/C50H68N2O6/c1-28(19-37(54)41-48(7,58-41)35-14-10-13-34(35)30-11-9-12-32(51)22-30)40-36-15-16-39-45(4)26-49(31-20-29(25-52-8)21-33(53)23-31)17-18-50(57,42(45)44(2,3)43(49)56)27-47(39,6)46(36,5)24-38(40)55/h9,11-12,20-23,28,34-35,37,39,41-42,52-54,57H,10,13-19,24-27,51H2,1-8H3
InChIKeyKGBBUNSQIFPKIW-UHFFFAOYSA-N
XLogP8.30
TPSA145.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.10
LogP ≤ 58.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
The IUPAC name of 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione (CID 163072467) is 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione.
What is the SMILES notation for 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
The canonical SMILES for 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione is CNCc1cc(O)cc(C23CCC4(O)CC5(C)C(CCC6=C(C(C)CC(O)C7OC7(C)C7CCCC7c7cccc(N)c7)C(=O)CC65C)C(C)(C2)C4C(C)(C)C3=O)c1.
What is the InChIKey of 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
The InChIKey is KGBBUNSQIFPKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N2O6/c1-28(19-37(54)41-48(7,58-41)35-14-10-13-34(35)30-11-9-12-32(51)22-30)40-36-15-16-39-45(4)26-49(31-20-29(25-52-8)21-33(53)23-31)17-18-50(57,42(45)44(2,3)43(49)56)27-47(39,6)46(36,5)24-38(40)55/h9,11-12,20-23,28,34-35,37,39,41-42,52-54,57H,10,13-19,24-27,51H2,1-8H3.
What are the key properties of 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione?
6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione has a molecular weight of 793.10 g/mol, XLogP of 8.30, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[2-(3-aminophenyl)cyclopentyl]-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-12-hydroxy-15-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,9,10,17,17-pentamethylpentacyclo[13.3.1.02,10.05,9.012,18]nonadec-5-ene-7,16-dione is sourced from PubChem (CID 163072467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).