(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol

C42H56N4O3 — CID 59608369

About (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol

(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol (PubChem CID 59608369) has the molecular formula C42H56N4O3 and a molecular weight of 664.94 g/mol. Its IUPAC name is (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol.

Molecular Properties

• Compound Name: (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol
• PubChem CID: 59608369
• Molecular Formula: C42H56N4O3
• Molecular Weight: 664.94 g/mol
• Exact Mass: 664.44
• IUPAC Name: (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol
• SMILES: CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@@]3(C)O)C2)C1
• InChI: InChI=1S/C42H56N4O3/c1-7-40(49)23-27-22-38(4,34-29(14-18-45(24-27)25-40)28-12-9-10-13-32(28)43-34)30-21-31-33(20-26(30)3)44(6)35-39(5,48)37(47)41(8-2)15-11-17-46-19-16-42(31,35)36(41)46/h9-13,15,20-21,27,35-37,43,47-49H,7-8,14,16-19,22-25H2,1-6H3/t27?,35?,36?,37-,38+,39-,40?,41+,42-/m0/s1
• InChIKey: FRXYQDLQLMDXBW-YFFSHAFYSA-N
• XLogP: 5.41
• TPSA: 86.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol?

The IUPAC name of (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol (CID 59608369) is (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol.

What is the SMILES notation for (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol?

The canonical SMILES for (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol is CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@](CC)(C45)[C@@H](O)[C@@]3(C)O)C2)C1.

What is the InChIKey of (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol?

The InChIKey is FRXYQDLQLMDXBW-YFFSHAFYSA-N. The full InChI is InChI=1S/C42H56N4O3/c1-7-40(49)23-27-22-38(4,34-29(14-18-45(24-27)25-40)28-12-9-10-13-32(28)43-34)30-21-31-33(20-26(30)3)44(6)35-39(5,48)37(47)41(8-2)15-11-17-46-19-16-42(31,35)36(41)46/h9-13,15,20-21,27,35-37,43,47-49H,7-8,14,16-19,22-25H2,1-6H3/t27?,35?,36?,37-,38+,39-,40?,41+,42-/m0/s1.

What are the key properties of (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol?

(1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol has a molecular weight of 664.94 g/mol, XLogP of 5.41, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11R,12R)-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5,8,10-trimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10,11-diol is sourced from PubChem (CID 59608369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).