(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide

C23H31N4O3- — CID 44723680

IUPAC(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3CN=NC32C(=O)N=[N-])C1
InChIInChI=1S/C23H31N4O3/c1-13(28)30-16-6-8-21(2)14(10-16)4-5-17-18(21)7-9-22(3)19(17)11-15-12-25-27-23(15,22)20(29)26-24/h4,15-19H,5-12H2,1-3H3/q-1
InChIKeyGWGYTNUWFHNUBO-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.86
Rot. Bonds2

About (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide

(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide (PubChem CID 44723680) has the molecular formula C23H31N4O3- and a molecular weight of 411.53 g/mol. Its IUPAC name is (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide.

Molecular Properties

Compound Name(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide
PubChem CID44723680
Molecular FormulaC23H31N4O3-
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3CN=NC32C(=O)N=[N-])C1
InChIInChI=1S/C23H31N4O3/c1-13(28)30-16-6-8-21(2)14(10-16)4-5-17-18(21)7-9-22(3)19(17)11-15-12-25-27-23(15,22)20(29)26-24/h4,15-19H,5-12H2,1-3H3/q-1
InChIKeyGWGYTNUWFHNUBO-UHFFFAOYSA-N
XLogP4.86
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8-acetyl-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl) acetate
CID 4127501
(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)azaniumylideneazanide
CID 44723679
[(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 11893702
[(2R,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 7091673
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(1R,2R,4S,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 124902458
[(1R,2S,4R,6S,7S,10S,11R,14S)-6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-7,11-dimethyl-14-pentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-enyl] acetate
CID 99565498
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(3S,8R,9R,10S,13R,14R,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 51399641
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923

Frequently Asked Questions

What is the IUPAC name of (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide?
The IUPAC name of (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide (CID 44723680) is (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide.
What is the SMILES notation for (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide?
The canonical SMILES for (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3CN=NC32C(=O)N=[N-])C1.
What is the InChIKey of (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide?
The InChIKey is GWGYTNUWFHNUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N4O3/c1-13(28)30-16-6-8-21(2)14(10-16)4-5-17-18(21)7-9-22(3)19(17)11-15-12-25-27-23(15,22)20(29)26-24/h4,15-19H,5-12H2,1-3H3/q-1.
What are the key properties of (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide?
(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide has a molecular weight of 411.53 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)iminoazanide is sourced from PubChem (CID 44723680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).