methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate

About methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate

methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate (PubChem CID 122696545) has the molecular formula C41H51N7O7 and a molecular weight of 753.90 g/mol. Its IUPAC name is methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate.

Molecular Properties

Compound Name	methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate
PubChem CID	122696545
Molecular Formula	C41H51N7O7
Molecular Weight	753.90 g/mol
Exact Mass	753.38
IUPAC Name	methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate
SMILES	CCC[C@H]1C[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)N=[N+]=[N-])[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)c2[nH]c3ccccc3c2CCN1CO
InChI	InChI=1S/C41H51N7O7/c1-6-11-24-22-40(37(52)55-5,32-26(14-18-48(24)23-49)25-12-8-9-13-29(25)43-32)28-20-27-30(21-31(28)54-4)46(3)34-39(27)16-19-47-17-10-15-38(7-2,33(39)47)35(50)41(34,53)36(51)44-45-42/h8-10,12-13,15,20-21,24,33-35,43,49-50,53H,6-7,11,14,16-19,22-23H2,1-5H3/t24-,33-,34+,35+,38+,39+,40-,41-/m0/s1
InChIKey	FKQHODYSDMEPJP-BZIHOPIESA-N
XLogP	4.04
TPSA	187.56 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.90
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate?

The IUPAC name of methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate (CID 122696545) is methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate.

What is the SMILES notation for methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate?

The canonical SMILES for methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate is CCC[C@H]1C[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)N=[N+]=[N-])[C@H](O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)c2[nH]c3ccccc3c2CCN1CO.

What is the InChIKey of methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate?

The InChIKey is FKQHODYSDMEPJP-BZIHOPIESA-N. The full InChI is InChI=1S/C41H51N7O7/c1-6-11-24-22-40(37(52)55-5,32-26(14-18-48(24)23-49)25-12-8-9-13-29(25)43-32)28-20-27-30(21-31(28)54-4)46(3)34-39(27)16-19-47-17-10-15-38(7-2,33(39)47)35(50)41(34,53)36(51)44-45-42/h8-10,12-13,15,20-21,24,33-35,43,49-50,53H,6-7,11,14,16-19,22-23H2,1-5H3/t24-,33-,34+,35+,38+,39+,40-,41-/m0/s1.

What are the key properties of methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate?

Where does this data come from?

All data for methyl (4S,6S)-6-[(1R,9R,10S,11R,12R,19R)-10-carbonazidoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-3-(hydroxymethyl)-4-propyl-2,4,5,7-tetrahydro-1H-azocino[5,4-b]indole-6-carboxylate is sourced from PubChem (CID 122696545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).