(2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide

C57H66N4O12S2 — CID 59248784

About (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide

(2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide (PubChem CID 59248784) has the molecular formula C57H66N4O12S2 and a molecular weight of 1063.30 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide
• PubChem CID: 59248784
• Molecular Formula: C57H66N4O12S2
• Molecular Weight: 1063.30 g/mol
• Exact Mass: 1062.41
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide
• SMILES: CCOc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)NCCSSCCC(=O)Nc5cccc6c5CC5C6=C[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CCN7CC6CC6)[C@H]5O9)[C@@H](O)[C@H](O)[C@H]4O)C=CC4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C57H66N4O12S2/c1-3-69-39-13-10-29-23-37-35-11-14-40(52-55(35,16-19-60(37)2)43(29)49(39)72-52)70-54-47(66)45(64)46(65)50(73-54)53(67)58-18-22-75-74-21-15-42(63)59-36-6-4-5-31-32(36)25-33-34(31)26-57(68)41-24-30-9-12-38(62)48-44(30)56(57,51(33)71-48)17-20-61(41)27-28-7-8-28/h4-6,9-14,26,28,33,35,37,40-41,45-47,50-52,54,62,64-66,68H,3,7-8,15-25,27H2,1-2H3,(H,58,67)(H,59,63)/t33?,35?,37-,40+,41-,45+,46+,47-,50+,51+,52+,54-,55+,56+,57-/m1/s1
• InChIKey: ALMFLQINNAHXMC-PPJQMSLJSA-N
• XLogP: 3.99
• TPSA: 211.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.30
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide (CID 59248784) is (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide is CCOc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)NCCSSCCC(=O)Nc5cccc6c5CC5C6=C[C@@]6(O)[C@H]7Cc8ccc(O)c9c8[C@@]6(CCN7CC6CC6)[C@H]5O9)[C@@H](O)[C@H](O)[C@H]4O)C=CC4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide?

The InChIKey is ALMFLQINNAHXMC-PPJQMSLJSA-N. The full InChI is InChI=1S/C57H66N4O12S2/c1-3-69-39-13-10-29-23-37-35-11-14-40(52-55(35,16-19-60(37)2)43(29)49(39)72-52)70-54-47(66)45(64)46(65)50(73-54)53(67)58-18-22-75-74-21-15-42(63)59-36-6-4-5-31-32(36)25-33-34(31)26-57(68)41-24-30-9-12-38(62)48-44(30)56(57,51(33)71-48)17-20-61(41)27-28-7-8-28/h4-6,9-14,26,28,33,35,37,40-41,45-47,50-52,54,62,64-66,68H,3,7-8,15-25,27H2,1-2H3,(H,58,67)(H,59,63)/t33?,35?,37-,40+,41-,45+,46+,47-,50+,51+,52+,54-,55+,56+,57-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide?

(2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide has a molecular weight of 1063.30 g/mol, XLogP of 3.99, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(4R,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-N-[2-[[3-[[(1S,2S,13S,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-3,5(10),6,8,15,17,19(25)-heptaen-9-yl]amino]-3-oxopropyl]disulfanyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxamide is sourced from PubChem (CID 59248784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).