[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane

C89H132N6O20 — CID 158227481

About [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane

[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane (PubChem CID 158227481) has the molecular formula C89H132N6O20 and a molecular weight of 1606.06 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane
• PubChem CID: 158227481
• Molecular Formula: C89H132N6O20
• Molecular Weight: 1606.06 g/mol
• Exact Mass: 1604.95
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane
• SMILES: C.C.C.CC1=C2C(=O)C(=CC1=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C2O.CC1=C2CCC[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.CC1=C2C[C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)C(O)C/C=C(\C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C29H42N2O7.C29H40N2O7.C28H38N2O6.3CH4/c1-14-10-16(3)25(34)17(4)12-18(5)27(38-29(30)37)20(7)23(32)9-8-15(2)28(36)31-22-13-24(33)19(6)21(11-14)26(22)35;1-14-9-8-10-15(2)28(36)31-21-13-22(32)20(7)23(26(21)35)25(34)18(5)11-16(3)24(33)17(4)12-19(6)27(14)38-29(30)37;1-15-9-8-12-21-20(6)23(31)14-22(25(21)33)30-27(34)17(3)11-7-10-16(2)26(36-28(29)35)19(5)13-18(4)24(15)32;;;/h8,12-14,16-17,20,23,25,27,32,34H,9-11H2,1-7H3,(H2,30,37)(H,31,36);8-10,12-14,16-18,24-25,27,33-34H,11H2,1-7H3,(H2,30,37)(H,31,36);7,10-11,13-16,18,24,26,32H,8-9,12H2,1-6H3,(H2,29,35)(H,30,34);3*1H4/b15-8+,18-12+;9-8-,15-10+,19-12+;10-7-,17-11+,19-13+;;;/t14-,16-,17-,20-,23?,25-,27-;14-,16-,17-,18-,24-,25?,27+;15-,16-,18-,24-,26+;;;/m000.../s1
• InChIKey: GDYXOGAQJAERQP-NHXSRMCSSA-N
• XLogP: 12.03
• TPSA: 447.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 3
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1606.06
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane (CID 158227481) is [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane is C.C.C.CC1=C2C(=O)C(=CC1=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)C2O.CC1=C2CCC[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.CC1=C2C[C@@H](C)C[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](C)C(O)C/C=C(\C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane?

The InChIKey is GDYXOGAQJAERQP-NHXSRMCSSA-N. The full InChI is InChI=1S/C29H42N2O7.C29H40N2O7.C28H38N2O6.3CH4/c1-14-10-16(3)25(34)17(4)12-18(5)27(38-29(30)37)20(7)23(32)9-8-15(2)28(36)31-22-13-24(33)19(6)21(11-14)26(22)35;1-14-9-8-10-15(2)28(36)31-21-13-22(32)20(7)23(26(21)35)25(34)18(5)11-16(3)24(33)17(4)12-19(6)27(14)38-29(30)37;1-15-9-8-12-21-20(6)23(31)14-22(25(21)33)30-27(34)17(3)11-7-10-16(2)26(36-28(29)35)19(5)13-18(4)24(15)32;;;/h8,12-14,16-17,20,23,25,27,32,34H,9-11H2,1-7H3,(H2,30,37)(H,31,36);8-10,12-14,16-18,24-25,27,33-34H,11H2,1-7H3,(H2,30,37)(H,31,36);7,10-11,13-16,18,24,26,32H,8-9,12H2,1-6H3,(H2,29,35)(H,30,34);3*1H4/b15-8+,18-12+;9-8-,15-10+,19-12+;10-7-,17-11+,19-13+;;;/t14-,16-,17-,20-,23?,25-,27-;14-,16-,17-,18-,24-,25?,27+;15-,16-,18-,24-,26+;;;/m000.../s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane?

[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane has a molecular weight of 1606.06 g/mol, XLogP of 12.03, 3 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13,17-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;[(4E,8S,9R,10E,12S,13S,14S,16S)-7,13-dihydroxy-4,8,10,12,14,16,19-heptamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate;[(4E,6Z,8S,9R,10E,12S,13S,14S)-13-hydroxy-4,8,10,12,14,19-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate;methane is sourced from PubChem (CID 158227481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).