(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one

C20H33N3O — CID 123723030

IUPAC(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one
SMILESC[C@]12CCC3[C@@H](CC[C@H]4CCNC(=O)CC[C@]34C)[C@@H]1CCC2=NN
InChIInChI=1S/C20H33N3O/c1-19-11-8-18(24)22-12-9-13(19)3-4-14-15-5-6-17(23-21)20(15,2)10-7-16(14)19/h13-16H,3-12,21H2,1-2H3,(H,22,24)/t13-,14-,15-,16?,19-,20-/m0/s1
InChIKeyWLSLPVQCIKSQSW-DVGGTWQLSA-N
MW331.50 g/mol
LogP3.46
Rot. Bonds

About (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one

(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one (PubChem CID 123723030) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one.

Molecular Properties

Compound Name(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one
PubChem CID123723030
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one
SMILESC[C@]12CCC3[C@@H](CC[C@H]4CCNC(=O)CC[C@]34C)[C@@H]1CCC2=NN
InChIInChI=1S/C20H33N3O/c1-19-11-8-18(24)22-12-9-13(19)3-4-14-15-5-6-17(23-21)20(15,2)10-7-16(14)19/h13-16H,3-12,21H2,1-2H3,(H,22,24)/t13-,14-,15-,16?,19-,20-/m0/s1
InChIKeyWLSLPVQCIKSQSW-DVGGTWQLSA-N
XLogP3.46
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aS,3bR,5aR,9aR,9bS,11aS)-1-hydrazinylidene-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinolin-7-one
CID 70117900
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136
(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
(1E)-1-hydrazinylidene-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinolin-7-one
CID 87577625
(Z)-[(8'R,9'S,10'S,13'S,14'S)-2',10',13'-trimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ylidene]hydrazine
CID 172916676
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
N-[(3E,5S,10S,13S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 172916707
(NZ)-N-[(3Z,5S,8R,9S,10S,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 99569058
(3S,5S,8S,9R,10S,13S,14S,17E)-17-[(Z)-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99572414
(5R,8S,9R,10S,13S,14S)-N-cyclohexyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
CID 124906078

Frequently Asked Questions

What is the IUPAC name of (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one?
The IUPAC name of (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one (CID 123723030) is (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one.
What is the SMILES notation for (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one?
The canonical SMILES for (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one is C[C@]12CCC3[C@@H](CC[C@H]4CCNC(=O)CC[C@]34C)[C@@H]1CCC2=NN.
What is the InChIKey of (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one?
The InChIKey is WLSLPVQCIKSQSW-DVGGTWQLSA-N. The full InChI is InChI=1S/C20H33N3O/c1-19-11-8-18(24)22-12-9-13(19)3-4-14-15-5-6-17(23-21)20(15,2)10-7-16(14)19/h13-16H,3-12,21H2,1-2H3,(H,22,24)/t13-,14-,15-,16?,19-,20-/m0/s1.
What are the key properties of (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one?
(2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one has a molecular weight of 331.50 g/mol, XLogP of 3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,12R,13S,17S)-16-hydrazinylidene-2,17-dimethyl-6-azatetracyclo[10.7.0.02,9.013,17]nonadecan-5-one is sourced from PubChem (CID 123723030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).