15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

C55H63N3O9 — CID 163116695

IUPAC15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
SMILESCOc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCC4C=CCC(C)C4)c3)CCc3c(ccc4cc(O)ccc34)NC3=CC(=CCN3)C23CCC(O)C3Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C55H63N3O9/c1-32-5-3-6-34(23-32)31-67-51-28-37(27-49(64)54(51)65)35-10-13-42-41-14-12-40(59)25-36(41)11-15-44(42)58-52-29-38(19-22-57-52)55(20-18-45(60)43(55)30-39-7-4-21-56-39)53(48(63)26-35)47(62)17-9-33-8-16-46(61)50(24-33)66-2/h3-4,6-8,11-12,14-16,19,21,24-25,27-29,32,34-35,43,45,47,53,56-62,64-65H,5,9-10,13,17-18,20,22-23,26,30-31H2,1-2H3
InChIKeyABMINBYANHFCBG-UHFFFAOYSA-N
MW910.12 g/mol
LogP9.06
Rot. Bonds11

About 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one

15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (PubChem CID 163116695) has the molecular formula C55H63N3O9 and a molecular weight of 910.12 g/mol. Its IUPAC name is 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one.

Molecular Properties

Compound Name15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
PubChem CID163116695
Molecular FormulaC55H63N3O9
Molecular Weight910.12 g/mol
Exact Mass909.46
IUPAC Name15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one
SMILESCOc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCC4C=CCC(C)C4)c3)CCc3c(ccc4cc(O)ccc34)NC3=CC(=CCN3)C23CCC(O)C3Cc2ccc[nH]2)ccc1O
InChIInChI=1S/C55H63N3O9/c1-32-5-3-6-34(23-32)31-67-51-28-37(27-49(64)54(51)65)35-10-13-42-41-14-12-40(59)25-36(41)11-15-44(42)58-52-29-38(19-22-57-52)55(20-18-45(60)43(55)30-39-7-4-21-56-39)53(48(63)26-35)47(62)17-9-33-8-16-46(61)50(24-33)66-2/h3-4,6-8,11-12,14-16,19,21,24-25,27-29,32,34-35,43,45,47,53,56-62,64-65H,5,9-10,13,17-18,20,22-23,26,30-31H2,1-2H3
InChIKeyABMINBYANHFCBG-UHFFFAOYSA-N
XLogP9.06
TPSA196.76 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500910.12
LogP ≤ 59.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?
The IUPAC name of 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one (CID 163116695) is 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one.
What is the SMILES notation for 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?
The canonical SMILES for 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is COc1cc(CCC(O)C2C(=O)CC(c3cc(O)c(O)c(OCC4C=CCC(C)C4)c3)CCc3c(ccc4cc(O)ccc34)NC3=CC(=CCN3)C23CCC(O)C3Cc2ccc[nH]2)ccc1O.
What is the InChIKey of 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?
The InChIKey is ABMINBYANHFCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63N3O9/c1-32-5-3-6-34(23-32)31-67-51-28-37(27-49(64)54(51)65)35-10-13-42-41-14-12-40(59)25-36(41)11-15-44(42)58-52-29-38(19-22-57-52)55(20-18-45(60)43(55)30-39-7-4-21-56-39)53(48(63)26-35)47(62)17-9-33-8-16-46(61)50(24-33)66-2/h3-4,6-8,11-12,14-16,19,21,24-25,27-29,32,34-35,43,45,47,53,56-62,64-65H,5,9-10,13,17-18,20,22-23,26,30-31H2,1-2H3.
What are the key properties of 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one?
15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one has a molecular weight of 910.12 g/mol, XLogP of 9.06, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3,4-dihydroxy-5-[(5-methylcyclohex-2-en-1-yl)methoxy]phenyl]-3',8-dihydroxy-18-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propyl]-2'-(1H-pyrrol-2-ylmethyl)spiro[2,23-diazatetracyclo[18.3.1.03,12.06,11]tetracosa-1(24),3(12),4,6(11),7,9,20-heptaene-19,1'-cyclopentane]-17-one is sourced from PubChem (CID 163116695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).