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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane

C57H72N6O12 — CID 143258277

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane (PubChem CID 143258277) has the molecular formula C57H72N6O12 and a molecular weight of 1033.23 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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane.

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane
• PubChem CID: 143258277
• Molecular Formula: C57H72N6O12
• Molecular Weight: 1033.23 g/mol
• Exact Mass: 1032.52
• 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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane
• SMILES: CCC.CCNC(=O)COCC(=O)Cc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)C(C4)C2(O)C3.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(N)=O)CC[C@@]3(O)C1C5
• InChI: InChI=1S/C33H37N3O6.C21H27N3O6.C3H8/c1-2-34-26(39)17-41-16-21(37)12-20-4-3-5-22-23-14-33(40)25-13-19-8-9-24(38)30-27(19)32(33,10-11-36(25)15-18-6-7-18)31(42-30)29(23)35-28(20)22;1-24-7-6-20-17-11-2-3-13(25)18(17)30-19(20)12(4-5-21(20,28)14(24)8-11)23-16(27)10-29-9-15(22)26;1-3-2/h3-5,8-9,18,25,31,35,38,40H,2,6-7,10-17H2,1H3,(H,34,39);2-3,12,14,19,25,28H,4-10H2,1H3,(H2,22,26)(H,23,27);3H2,1-2H3/t25?,31-,32-,33?;12-,14?,19-,20-,21+;/m00./s1
• InChIKey: LLPNFJPCHCIJHC-ZPISOLQNSA-N
• XLogP: 3.42
• TPSA: 258.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.23
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane?

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane (CID 143258277) 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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane.

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane?

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane is CCC.CCNC(=O)COCC(=O)Cc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)C(C4)C2(O)C3.CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(N)=O)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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane?

The InChIKey is LLPNFJPCHCIJHC-ZPISOLQNSA-N. The full InChI is InChI=1S/C33H37N3O6.C21H27N3O6.C3H8/c1-2-34-26(39)17-41-16-21(37)12-20-4-3-5-22-23-14-33(40)25-13-19-8-9-24(38)30-27(19)32(33,10-11-36(25)15-18-6-7-18)31(42-30)29(23)35-28(20)22;1-24-7-6-20-17-11-2-3-13(25)18(17)30-19(20)12(4-5-21(20,28)14(24)8-11)23-16(27)10-29-9-15(22)26;1-3-2/h3-5,8-9,18,25,31,35,38,40H,2,6-7,10-17H2,1H3,(H,34,39);2-3,12,14,19,25,28H,4-10H2,1H3,(H2,22,26)(H,23,27);3H2,1-2H3/t25?,31-,32-,33?;12-,14?,19-,20-,21+;/m00./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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane?

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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane has a molecular weight of 1033.23 g/mol, XLogP of 3.42, 14 rotatable bonds, 8 hydrogen bond donors, and 14 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]acetamide;2-[3-[(1S,13R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-9-yl]-2-oxopropoxy]-N-ethylacetamide;propane is sourced from PubChem (CID 143258277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).