[(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

C24H37N3O3 — CID 131882086

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=NNC(N)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C24H37N3O3/c1-14(26-27-22(25)29)19-7-8-20-18-6-5-16-13-17(30-15(2)28)9-11-23(16,3)21(18)10-12-24(19,20)4/h5,17-21H,6-13H2,1-4H3,(H3,25,27,29)/t17-,18-,19+,20-,21-,23-,24+/m0/s1
InChIKeyGFJOPLHDGOHLPB-VGHKYRARSA-N
MW415.58 g/mol
LogP4.54
Rot. Bonds3

About [(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

[(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 (PubChem CID 131882086) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131882086
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=NNC(N)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C24H37N3O3/c1-14(26-27-22(25)29)19-7-8-20-18-6-5-16-13-17(30-15(2)28)9-11-23(16,3)21(18)10-12-24(19,20)4/h5,17-21H,6-13H2,1-4H3,(H3,25,27,29)/t17-,18-,19+,20-,21-,23-,24+/m0/s1
InChIKeyGFJOPLHDGOHLPB-VGHKYRARSA-N
XLogP4.54
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.54
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'}

Analyze [(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 with MolForge

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Related Compounds

[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-N-hydroxy-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 11326274
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015
[17-[(E)-1-methoxyprop-1-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6090533
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
[(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
cyclohexyl (3R,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99574956
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(3R,8R,9S,10R,13S,14R,17R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919859

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=NNC(N)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is GFJOPLHDGOHLPB-VGHKYRARSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-14(26-27-22(25)29)19-7-8-20-18-6-5-16-13-17(30-15(2)28)9-11-23(16,3)21(18)10-12-24(19,20)4/h5,17-21H,6-13H2,1-4H3,(H3,25,27,29)/t17-,18-,19+,20-,21-,23-,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 415.58 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131882086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).