[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

C51H60N4O15 — CID 135505732

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (PubChem CID 135505732) has the molecular formula C51H60N4O15 and a molecular weight of 969.05 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• PubChem CID: 135505732
• Molecular Formula: C51H60N4O15
• Molecular Weight: 969.05 g/mol
• Exact Mass: 968.41
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
• SMILES: CCOC(=O)NC1[C@H]2CN(c3cc(=O)c4nc5c(oc4c3)c3c(=O)c4c(O)c(C)c6c(c45)=C(O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O6)C[C@@H]12
• InChI: InChI=1S/C51H60N4O15/c1-11-66-50(64)54-37-29-19-55(20-30(29)37)28-17-31(57)38-33(18-28)69-47-39(52-38)34-35-43(60)26(7)46-36(34)48(62)51(9,70-46)67-16-15-32(65-10)23(4)45(68-27(8)56)25(6)42(59)24(5)41(58)21(2)13-12-14-22(3)49(63)53-40(47)44(35)61/h12-18,21,23-25,29-30,32,37,41-42,45,58-60,62H,11,19-20H2,1-10H3,(H,53,63)(H,54,64)/b13-12+,16-15+,22-14-/t21-,23+,24+,25+,29-,30+,32-,37?,41-,42+,45+,51-/m0/s1
• InChIKey: KUXMBAZZYRNREC-QEPSECSOSA-N
• XLogP: 4.74
• TPSA: 265.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.05
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate (CID 135505732) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is CCOC(=O)NC1[C@H]2CN(c3cc(=O)c4nc5c(oc4c3)c3c(=O)c4c(O)c(C)c6c(c45)=C(O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N3)O6)C[C@@H]12.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

The InChIKey is KUXMBAZZYRNREC-QEPSECSOSA-N. The full InChI is InChI=1S/C51H60N4O15/c1-11-66-50(64)54-37-29-19-55(20-30(29)37)28-17-31(57)38-33(18-28)69-47-39(52-38)34-35-43(60)26(7)46-36(34)48(62)51(9,70-46)67-16-15-32(65-10)23(4)45(68-27(8)56)25(6)42(59)24(5)41(58)21(2)13-12-14-22(3)49(63)53-40(47)44(35)61/h12-18,21,23-25,29-30,32,37,41-42,45,58-60,62H,11,19-20H2,1-10H3,(H,53,63)(H,54,64)/b13-12+,16-15+,22-14-/t21-,23+,24+,25+,29-,30+,32-,37?,41-,42+,45+,51-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate has a molecular weight of 969.05 g/mol, XLogP of 4.74, 5 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(ethoxycarbonylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate is sourced from PubChem (CID 135505732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).