[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C22H33N3O3 — CID 124867310

IUPAC[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)/C(=N\NC(N)=O)CC[C@H]32)C1
InChIInChI=1S/C22H33N3O3/c1-13(26)28-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(24-25-20(23)27)22(17,3)11-9-18(16)21/h4,15-18H,5-12H2,1-3H3,(H3,23,25,27)/b24-19-/t15-,16+,17+,18+,21-,22-/m0/s1
InChIKeyCDZFBBLHHNZLCF-FHRDWVOZSA-N
MW387.52 g/mol
LogP3.91
Rot. Bonds2

About [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124867310) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124867310
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)/C(=N\NC(N)=O)CC[C@H]32)C1
InChIInChI=1S/C22H33N3O3/c1-13(26)28-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(24-25-20(23)27)22(17,3)11-9-18(16)21/h4,15-18H,5-12H2,1-3H3,(H3,23,25,27)/b24-19-/t15-,16+,17+,18+,21-,22-/m0/s1
InChIKeyCDZFBBLHHNZLCF-FHRDWVOZSA-N
XLogP3.91
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(17-hydrazinylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 73172622
[(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
[(3S,8R,9S,10R,13S,14S)-17-(2-hydroxyethylimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 3033759
[(3S,8S,9S,10R,13S,14S,17S)-17-[N-(carbamoylamino)-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131882086
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(1R,2S,8R,11S,12R,15S)-12-methyl-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-5,17-dienyl] acetate
CID 90164986
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
(10,13-dimethyl-17-prop-2-enylidene-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5151149
[(3R,8R,9S,10R,13S,14S,17Z)-17-(ethylcarbamoyloxyimino)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] N-ethylcarbamate
CID 99574131
[(3S,8R,9S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91668376

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 124867310) is [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)/C(=N\NC(N)=O)CC[C@H]32)C1.
What is the InChIKey of [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is CDZFBBLHHNZLCF-FHRDWVOZSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-13(26)28-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(24-25-20(23)27)22(17,3)11-9-18(16)21/h4,15-18H,5-12H2,1-3H3,(H3,23,25,27)/b24-19-/t15-,16+,17+,18+,21-,22-/m0/s1.
What are the key properties of [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 387.52 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,9R,10R,13S,14R,17Z)-17-(carbamoylhydrazinylidene)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124867310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).