14-[(3-cyclopentyloxy-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

C60H70N2O8S2 — CID 162797455

About 14-[(3-cyclopentyloxy-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-cyclopentyloxy-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 162797455) has the molecular formula C60H70N2O8S2 and a molecular weight of 1011.36 g/mol. Its IUPAC name is 14-[(3-cyclopentyloxy-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-cyclopentyloxy-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: 162797455
• Molecular Formula: C60H70N2O8S2
• Molecular Weight: 1011.36 g/mol
• Exact Mass: 1010.46
• IUPAC Name: 14-[(3-cyclopentyloxy-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(OC4CCCC4)c2)(c2cc(O)cc(C4(NC)CCCC4)c2)C(O)CC1CSSC3
• InChI: InChI=1S/C60H70N2O8S2/c1-4-38-15-16-39-10-9-11-41-34-71-72-35-43-27-53(66)60(32-36-14-18-50(64)52(25-36)70-47-12-5-6-13-47,45-28-44(29-46(63)30-45)59(61-2)21-7-8-22-59)58(68)55(43)56(67)42(24-37-20-23-62-33-37)26-40-17-19-51(65)57(69-3)49(40)31-48(38)54(39)41/h9-11,14-20,23,25,28-30,33,42-43,47,53,55-56,61-67H,4-8,12-13,21-22,24,26-27,31-32,34-35H2,1-3H3
• InChIKey: OMVSQXXWUDNIKB-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 164.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1011.36
LogP ≤ 5	11.16
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-cyclopentyloxy-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-cyclopentyloxy-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 162797455) is 14-[(3-cyclopentyloxy-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-cyclopentyloxy-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-cyclopentyloxy-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(OC4CCCC4)c2)(c2cc(O)cc(C4(NC)CCCC4)c2)C(O)CC1CSSC3.

What is the InChIKey of 14-[(3-cyclopentyloxy-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 OMVSQXXWUDNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70N2O8S2/c1-4-38-15-16-39-10-9-11-41-34-71-72-35-43-27-53(66)60(32-36-14-18-50(64)52(25-36)70-47-12-5-6-13-47,45-28-44(29-46(63)30-45)59(61-2)21-7-8-22-59)58(68)55(43)56(67)42(24-37-20-23-62-33-37)26-40-17-19-51(65)57(69-3)49(40)31-48(38)54(39)41/h9-11,14-20,23,25,28-30,33,42-43,47,53,55-56,61-67H,4-8,12-13,21-22,24,26-27,31-32,34-35H2,1-3H3.

What are the key properties of 14-[(3-cyclopentyloxy-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-cyclopentyloxy-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 1011.36 g/mol, XLogP of 11.16, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(3-cyclopentyloxy-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 162797455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).