29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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

C64H76N2O9S4 — CID 162837994

About 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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

29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 162837994) has the molecular formula C64H76N2O9S4 and a molecular weight of 1145.58 g/mol. Its IUPAC name is 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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: 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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: 162837994
• Molecular Formula: C64H76N2O9S4
• Molecular Weight: 1145.58 g/mol
• Exact Mass: 1144.44
• IUPAC Name: 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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(c2cc(O)cc(C4(NC)CCCC4)c2)(C2CSSCC4CCCCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO
• InChI: InChI=1S/C64H76N2O9S4/c1-4-38-14-15-39-11-9-12-48-56(33-67)79-78-35-44-27-57(71)64(46-28-45(29-47(68)30-46)63(65-2)21-7-8-22-63,51-36-77-76-34-42-10-5-6-13-54(42)75-55-26-41(51)17-18-52(55)69)62(73)59(44)60(72)43(24-37-20-23-66-32-37)25-40-16-19-53(70)61(74-3)50(40)31-49(38)58(39)48/h9,11-12,14-20,23,26,28-30,32,42-44,51,54,56-57,59-60,65-72H,4-8,10,13,21-22,24-25,27,31,33-36H2,1-3H3
• InChIKey: YLYPIMGUTDKCMO-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 184.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.58
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 162837994) is 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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(c2cc(O)cc(C4(NC)CCCC4)c2)(C2CSSCC4CCCCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO.

What is the InChIKey of 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 YLYPIMGUTDKCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N2O9S4/c1-4-38-14-15-39-11-9-12-48-56(33-67)79-78-35-44-27-57(71)64(46-28-45(29-47(68)30-46)63(65-2)21-7-8-22-63,51-36-77-76-34-42-10-5-6-13-54(42)75-55-26-41(51)17-18-52(55)69)62(73)59(44)60(72)43(24-37-20-23-66-32-37)25-40-16-19-53(70)61(74-3)50(40)31-49(38)58(39)48/h9,11-12,14-20,23,26,28-30,32,42-44,51,54,56-57,59-60,65-72H,4-8,10,13,21-22,24-25,27,31,33-36H2,1-3H3.

What are the key properties of 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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?

29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 1145.58 g/mol, XLogP of 12.25, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-13-yl)-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 162837994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).