14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclohexyl]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

C62H74N2O8S2 — CID 162797626

About 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclohexyl]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)cyclohexyl]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 162797626) has the molecular formula C62H74N2O8S2 and a molecular weight of 1039.41 g/mol. Its IUPAC name is 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclohexyl]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)cyclohexyl]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: 162797626
• Molecular Formula: C62H74N2O8S2
• Molecular Weight: 1039.41 g/mol
• Exact Mass: 1038.49
• IUPAC Name: 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclohexyl]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)CCCCC4)c2)C(O)CC1CSSC3
• InChI: InChI=1S/C62H74N2O8S2/c1-4-40-17-18-41-12-11-13-43-36-73-74-37-45-29-55(68)62(34-38-16-20-52(66)54(27-38)72-49-14-7-5-8-15-49,47-30-46(31-48(65)32-47)61(63-2)23-9-6-10-24-61)60(70)57(45)58(69)44(26-39-22-25-64-35-39)28-42-19-21-53(67)59(71-3)51(42)33-50(40)56(41)43/h11-13,16-22,25,27,30-32,35,44-45,49,55,57-58,63-69H,4-10,14-15,23-24,26,28-29,33-34,36-37H2,1-3H3
• InChIKey: HSFSPHNMCDQVPX-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 164.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.41
LogP ≤ 5	11.94
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)cyclohexyl]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)cyclohexyl]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 162797626) is 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclohexyl]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)cyclohexyl]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)cyclohexyl]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)CCCCC4)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)cyclohexyl]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 HSFSPHNMCDQVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N2O8S2/c1-4-40-17-18-41-12-11-13-43-36-73-74-37-45-29-55(68)62(34-38-16-20-52(66)54(27-38)72-49-14-7-5-8-15-49,47-30-46(31-48(65)32-47)61(63-2)23-9-6-10-24-61)60(70)57(45)58(69)44(26-39-22-25-64-35-39)28-42-19-21-53(67)59(71-3)51(42)33-50(40)56(41)43/h11-13,16-22,25,27,30-32,35,44-45,49,55,57-58,63-69H,4-10,14-15,23-24,26,28-29,33-34,36-37H2,1-3H3.

What are the key properties of 14-[(3-cyclohexyloxy-4-hydroxyphenyl)methyl]-29-ethyl-5,11,15-trihydroxy-14-[3-hydroxy-5-[1-(methylamino)cyclohexyl]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)cyclohexyl]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 1039.41 g/mol, XLogP of 11.94, 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)cyclohexyl]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 162797626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).