29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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

C69H78N2O9S4 — CID 163050932

About 29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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 163050932) has the molecular formula C69H78N2O9S4 and a molecular weight of 1207.66 g/mol. Its IUPAC name is 29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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: 163050932
• Molecular Formula: C69H78N2O9S4
• Molecular Weight: 1207.66 g/mol
• Exact Mass: 1206.46
• IUPAC Name: 29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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)c4c(c2)C25CCCCC2(C=CCN5)C=C4)(C2CSSCC4CCCCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO
• InChI: InChI=1S/C69H78N2O9S4/c1-3-41-14-15-42-11-8-12-50-60(36-72)84-83-38-47-31-61(76)69(54-39-82-81-37-45-10-4-5-13-58(45)80-59-30-44(54)17-18-55(59)73,48-32-53-49(57(75)33-48)20-25-67-22-6-7-24-68(53,67)71-26-9-23-67)66(78)63(47)64(77)46(28-40-21-27-70-35-40)29-43-16-19-56(74)65(79-2)52(43)34-51(41)62(42)50/h8-9,11-12,14-21,23,25,27,30,32-33,35,45-47,54,58,60-61,63-64,70-77H,3-7,10,13,22,24,26,28-29,31,34,36-39H2,1-2H3
• InChIKey: IQOASCNGTBRBMV-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 184.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1207.66
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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 163050932) is 29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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)c4c(c2)C25CCCCC2(C=CCN5)C=C4)(C2CSSCC4CCCCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO.

What is the InChIKey of 29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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 IQOASCNGTBRBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78N2O9S4/c1-3-41-14-15-42-11-8-12-50-60(36-72)84-83-38-47-31-61(76)69(54-39-82-81-37-45-10-4-5-13-58(45)80-59-30-44(54)17-18-55(59)73,48-32-53-49(57(75)33-48)20-25-67-22-6-7-24-68(53,67)71-26-9-23-67)66(78)63(47)64(77)46(28-40-21-27-70-35-40)29-43-16-19-56(74)65(79-2)52(43)34-51(41)62(42)50/h8-9,11-12,14-21,23,25,27,30,32-33,35,45-47,54,58,60-61,63-64,70-77H,3-7,10,13,22,24,26,28-29,31,34,36-39H2,1-2H3.

What are the key properties of 29-ethyl-5,11,15-trihydroxy-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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 1207.66 g/mol, XLogP of 13.20, 7 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-14-(6-hydroxy-14-azatetracyclo[8.4.4.01,10.02,7]octadeca-2(7),3,5,8,11-pentaen-4-yl)-21-(hydroxymethyl)-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 163050932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).