14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one

C61H72N2O8S2 — CID 162795463

About 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one

14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one (PubChem CID 162795463) has the molecular formula C61H72N2O8S2 and a molecular weight of 1025.39 g/mol. Its IUPAC name is 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one.

Molecular Properties

• Compound Name: 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one
• PubChem CID: 162795463
• Molecular Formula: C61H72N2O8S2
• Molecular Weight: 1025.39 g/mol
• Exact Mass: 1024.47
• IUPAC Name: 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one
• SMILES: CCc1ccc2cccc3c2c1Cc1c(ccc(O)c1OC)CC(Cc1cc[nH]c1)C(O)C1C(=O)C(Cc2ccc(O)c(OC4CCCCC4)c2)(c2cc(O)cc(C4(NC)CCCC4)c2)C(O)CC1CSSC3
• InChI: InChI=1S/C61H72N2O8S2/c1-4-39-16-17-40-11-10-12-42-35-72-73-36-44-28-54(67)61(46-29-45(30-47(64)31-46)60(62-2)22-8-9-23-60,33-37-15-19-51(65)53(26-37)71-48-13-6-5-7-14-48)59(69)56(44)57(68)43(25-38-21-24-63-34-38)27-41-18-20-52(66)58(70-3)50(41)32-49(39)55(40)42/h10-12,15-21,24,26,29-31,34,43-44,48,54,56-57,62-68H,4-9,13-14,22-23,25,27-28,32-33,35-36H2,1-3H3
• InChIKey: OCUHXYQUEZNJBG-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 164.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.39
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

The IUPAC name of 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one (CID 162795463) is 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one.

What is the SMILES notation for 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

The canonical SMILES for 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one is CCc1ccc2cccc3c2c1Cc1c(ccc(O)c1OC)CC(Cc1cc[nH]c1)C(O)C1C(=O)C(Cc2ccc(O)c(OC4CCCCC4)c2)(c2cc(O)cc(C4(NC)CCCC4)c2)C(O)CC1CSSC3.

What is the InChIKey of 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

The InChIKey is OCUHXYQUEZNJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72N2O8S2/c1-4-39-16-17-40-11-10-12-42-35-72-73-36-44-28-54(67)61(46-29-45(30-47(64)31-46)60(62-2)22-8-9-23-60,33-37-15-19-51(65)53(26-37)71-48-13-6-5-7-14-48)59(69)56(44)57(68)43(25-38-21-24-63-34-38)27-41-18-20-52(66)58(70-3)50(41)32-49(39)55(40)42/h10-12,15-21,24,26,29-31,34,43-44,48,54,56-57,62-68H,4-9,13-14,22-23,25,27-28,32-33,35-36H2,1-3H3.

What are the key properties of 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one has a molecular weight of 1025.39 g/mol, XLogP of 11.55, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one is sourced from PubChem (CID 162795463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).