2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide

C62H72N6O11 — CID 71476749

About 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide

2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide (PubChem CID 71476749) has the molecular formula C62H72N6O11 and a molecular weight of 1077.29 g/mol. Its IUPAC name is 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide
• PubChem CID: 71476749
• Molecular Formula: C62H72N6O11
• Molecular Weight: 1077.29 g/mol
• Exact Mass: 1076.53
• IUPAC Name: 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCCCCCNC(=O)COc2cccc4c6c([nH]c24)[C@@H]2Oc4c(OCCc7ccccc7)ccc7c4[C@@]24CCN(CC2CC2)C(C7)[C@]4(O)C6)CC[C@@]3(O)C1C5
• InChI: InChI=1S/C62H72N6O11/c1-67-26-22-59-51-38-15-17-43(69)55(51)78-57(59)42(19-21-61(59,73)46(67)29-38)65-50(72)34-75-33-48(70)63-24-6-3-7-25-64-49(71)35-77-44-12-8-11-40-41-31-62(74)47-30-39-16-18-45(76-28-20-36-9-4-2-5-10-36)56-52(39)60(62,23-27-68(47)32-37-13-14-37)58(79-56)54(41)66-53(40)44/h2,4-5,8-12,15-18,37,42,46-47,57-58,66,69,73-74H,3,6-7,13-14,19-35H2,1H3,(H,63,70)(H,64,71)(H,65,72)/t42-,46?,47?,57-,58-,59-,60-,61+,62+/m0/s1
• InChIKey: DIGMMTAPYIQKKL-SSHQFCPFSA-N
• XLogP: 4.96
• TPSA: 216.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.29
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide?

The IUPAC name of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide (CID 71476749) is 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide.

What is the SMILES notation for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide?

The canonical SMILES for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCCCCCNC(=O)COc2cccc4c6c([nH]c24)[C@@H]2Oc4c(OCCc7ccccc7)ccc7c4[C@@]24CCN(CC2CC2)C(C7)[C@]4(O)C6)CC[C@@]3(O)C1C5.

What is the InChIKey of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide?

The InChIKey is DIGMMTAPYIQKKL-SSHQFCPFSA-N. The full InChI is InChI=1S/C62H72N6O11/c1-67-26-22-59-51-38-15-17-43(69)55(51)78-57(59)42(19-21-61(59,73)46(67)29-38)65-50(72)34-75-33-48(70)63-24-6-3-7-25-64-49(71)35-77-44-12-8-11-40-41-31-62(74)47-30-39-16-18-45(76-28-20-36-9-4-2-5-10-36)56-52(39)60(62,23-27-68(47)32-37-13-14-37)58(79-56)54(41)66-53(40)44/h2,4-5,8-12,15-18,37,42,46-47,57-58,66,69,73-74H,3,6-7,13-14,19-35H2,1H3,(H,63,70)(H,64,71)(H,65,72)/t42-,46?,47?,57-,58-,59-,60-,61+,62+/m0/s1.

What are the key properties of 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide?

2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide has a molecular weight of 1077.29 g/mol, XLogP of 4.96, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]-N-[5-[[2-[[(1S,2S,13R)-22-(cyclopropylmethyl)-2-hydroxy-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-9-yl]oxy]acetyl]amino]pentyl]acetamide is sourced from PubChem (CID 71476749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).