tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate

C42H58N6O7S — CID 174085150

About tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate

tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate (PubChem CID 174085150) has the molecular formula C42H58N6O7S and a molecular weight of 791.03 g/mol. Its IUPAC name is tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate
• PubChem CID: 174085150
• Molecular Formula: C42H58N6O7S
• Molecular Weight: 791.03 g/mol
• Exact Mass: 790.41
• IUPAC Name: tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate
• SMILES: C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1csc(n1)[C@@H](OCC)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
• InChI: InChI=1S/C42H58N6O7S/c1-12-27(33(43-13-2)25(5)52-11)35-29-22-42(9,10)24-54-39(50)30-17-16-20-48(46-30)38(49)34(45-40(51)55-41(6,7)8)36(53-15-4)37-44-31(23-56-37)26-18-19-32(28(29)21-26)47(35)14-3/h12-13,18-19,21,23,25,30,34,36,46H,1,14-17,20,22,24H2,2-11H3,(H,45,51)/b33-27+,43-13+/t25-,30-,34-,36-/m0/s1
• InChIKey: QSLRBZHLWQRZGU-HAQSUEMFSA-N
• XLogP: 7.40
• TPSA: 145.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.03
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate (CID 174085150) is tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate is C=C/C(=C(\N=C\C)[C@H](C)OC)c1c2c3cc(ccc3n1CC)-c1csc(n1)[C@@H](OCC)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.

What is the InChIKey of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate?

The InChIKey is QSLRBZHLWQRZGU-HAQSUEMFSA-N. The full InChI is InChI=1S/C42H58N6O7S/c1-12-27(33(43-13-2)25(5)52-11)35-29-22-42(9,10)24-54-39(50)30-17-16-20-48(46-30)38(49)34(45-40(51)55-41(6,7)8)36(53-15-4)37-44-31(23-56-37)26-18-19-32(28(29)21-26)47(35)14-3/h12-13,18-19,21,23,25,30,34,36,46H,1,14-17,20,22,24H2,2-11H3,(H,45,51)/b33-27+,43-13+/t25-,30-,34-,36-/m0/s1.

What are the key properties of tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate?

tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate has a molecular weight of 791.03 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6S,7S,13S)-6-ethoxy-21-ethyl-20-[(3E,5S)-4-(ethylideneamino)-5-methoxyhexa-1,3-dien-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]carbamate is sourced from PubChem (CID 174085150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).