(1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol

C28H35NO — CID 71458443

IUPAC(1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol
SMILESCCc1ccc2[nH]c3c(c2c1)C[C@]1(C)c2ccc(O)c(C(C)C)c2CC[C@H]1C3(C)C
InChIInChI=1S/C28H35NO/c1-7-17-8-11-22-19(14-17)20-15-28(6)21-10-12-23(30)25(16(2)3)18(21)9-13-24(28)27(4,5)26(20)29-22/h8,10-12,14,16,24,29-30H,7,9,13,15H2,1-6H3/t24-,28+/m0/s1
InChIKeySAFBQWDPJHJMGV-RBJSKKJNSA-N
MW401.59 g/mol
LogP6.91
Rot. Bonds2

About (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol

(1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol (PubChem CID 71458443) has the molecular formula C28H35NO and a molecular weight of 401.59 g/mol. Its IUPAC name is (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol.

Molecular Properties

Compound Name(1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol
PubChem CID71458443
Molecular FormulaC28H35NO
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name(1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol
SMILESCCc1ccc2[nH]c3c(c2c1)C[C@]1(C)c2ccc(O)c(C(C)C)c2CC[C@H]1C3(C)C
InChIInChI=1S/C28H35NO/c1-7-17-8-11-22-19(14-17)20-15-28(6)21-10-12-23(30)25(16(2)3)18(21)9-13-24(28)27(4,5)26(20)29-22/h8,10-12,14,16,24,29-30H,7,9,13,15H2,1-6H3/t24-,28+/m0/s1
InChIKeySAFBQWDPJHJMGV-RBJSKKJNSA-N
XLogP6.91
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
The IUPAC name of (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol (CID 71458443) is (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol.
What is the SMILES notation for (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
The canonical SMILES for (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol is CCc1ccc2[nH]c3c(c2c1)C[C@]1(C)c2ccc(O)c(C(C)C)c2CC[C@H]1C3(C)C.
What is the InChIKey of (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
The InChIKey is SAFBQWDPJHJMGV-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H35NO/c1-7-17-8-11-22-19(14-17)20-15-28(6)21-10-12-23(30)25(16(2)3)18(21)9-13-24(28)27(4,5)26(20)29-22/h8,10-12,14,16,24,29-30H,7,9,13,15H2,1-6H3/t24-,28+/m0/s1.
What are the key properties of (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol?
(1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol has a molecular weight of 401.59 g/mol, XLogP of 6.91, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-6-ethyl-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaen-18-ol is sourced from PubChem (CID 71458443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).