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

C23H32N4O3 — CID 44723679

IUPAC(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)azaniumylideneazanide
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3CN=NC32C(=O)[NH+]=[N-])C1
InChIInChI=1S/C23H32N4O3/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/h4,15-19,26H,5-12H2,1-3H3
InChIKeyZWNXFYOFKYYMST-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.94
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)azaniumylideneazanide

(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)azaniumylideneazanide (PubChem CID 44723679) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 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)azaniumylideneazanide.

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)azaniumylideneazanide
PubChem CID44723679
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
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)azaniumylideneazanide
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3CN=NC32C(=O)[NH+]=[N-])C1
InChIInChI=1S/C23H32N4O3/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/h4,15-19,26H,5-12H2,1-3H3
InChIKeyZWNXFYOFKYYMST-UHFFFAOYSA-N
XLogP2.94
TPSA104.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
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)iminoazanide
CID 44723680
[(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
[(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
[(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
[(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
[(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
[(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
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
[(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
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800

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)azaniumylideneazanide?
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)azaniumylideneazanide (CID 44723679) is (16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)azaniumylideneazanide.
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)azaniumylideneazanide?
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)azaniumylideneazanide is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3CN=NC32C(=O)[NH+]=[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)azaniumylideneazanide?
The InChIKey is ZWNXFYOFKYYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/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/h4,15-19,26H,5-12H2,1-3H3.
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)azaniumylideneazanide?
(16-acetyloxy-9,13-dimethyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-diene-8-carbonyl)azaniumylideneazanide has a molecular weight of 412.53 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 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)azaniumylideneazanide is sourced from PubChem (CID 44723679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).