(1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol

C22H31N5O — CID 133141928

IUPAC(1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
SMILESC[C@@]12Cc3cnc(N=[N+]=[N-])nc3C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C22H31N5O/c1-20-11-13-12-24-19(26-27-23)25-18(13)10-14(20)4-5-15-16(20)6-8-21(2)17(15)7-9-22(21,3)28/h12,14-17,28H,4-11H2,1-3H3/t14-,15+,16-,17-,20-,21-,22-/m1/s1
InChIKeyNZGRZPZDCQETMU-DPMGHTSRSA-N
MW381.52 g/mol
LogP5.13
Rot. Bonds1

About (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol

(1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol (PubChem CID 133141928) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol.

Molecular Properties

Compound Name(1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
PubChem CID133141928
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name(1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
SMILESC[C@@]12Cc3cnc(N=[N+]=[N-])nc3C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O
InChIInChI=1S/C22H31N5O/c1-20-11-13-12-24-19(26-27-23)25-18(13)10-14(20)4-5-15-16(20)6-8-21(2)17(15)7-9-22(21,3)28/h12,14-17,28H,4-11H2,1-3H3/t14-,15+,16-,17-,20-,21-,22-/m1/s1
InChIKeyNZGRZPZDCQETMU-DPMGHTSRSA-N
XLogP5.13
TPSA94.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol with MolForge

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Related Compounds

(1S,2R,5S,6R,9S,10S,13S)-17-amino-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
CID 92961481
(1S,2S,5R,6R,9S,10S,13S)-1,5,6-trimethyl-17-phenyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol
CID 94725113
(1R,2S,10S,13S,14S,17R,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11907262
(1S,2S,10S,13S,14S,17S,18R)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 831014
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881919
(1S,2S,10S,13S,14S,17S,18S)-2,17,18-trimethyl-6-oxa-7-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 11881918
(1R,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-ol
CID 73265407
(2S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
CID 91746461
(2Z,5R,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99575088
(2E,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903414
(2Z)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 3034293
10,13,17-trimethyl-2-methylidene-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 3780537

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
The IUPAC name of (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol (CID 133141928) is (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol.
What is the SMILES notation for (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
The canonical SMILES for (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol is C[C@@]12Cc3cnc(N=[N+]=[N-])nc3C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
The InChIKey is NZGRZPZDCQETMU-DPMGHTSRSA-N. The full InChI is InChI=1S/C22H31N5O/c1-20-11-13-12-24-19(26-27-23)25-18(13)10-14(20)4-5-15-16(20)6-8-21(2)17(15)7-9-22(21,3)28/h12,14-17,28H,4-11H2,1-3H3/t14-,15+,16-,17-,20-,21-,22-/m1/s1.
What are the key properties of (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol?
(1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol has a molecular weight of 381.52 g/mol, XLogP of 5.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6R,9R,10S,13R)-17-azido-1,5,6-trimethyl-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-6-ol is sourced from PubChem (CID 133141928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).