[(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C28H37N3O2S — CID 99572749

IUPAC[(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H37N3O2S/c1-18(32)33-25-12-11-23-22-10-9-19-17-21(30-31-26(34)29-20-7-5-4-6-8-20)13-15-27(19,2)24(22)14-16-28(23,25)3/h4-8,17,22-25H,9-16H2,1-3H3,(H2,29,31,34)/b30-21+/t22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyQXRBICYAQPNZOP-HWFYRLEWSA-N
MW479.69 g/mol
LogP6.22
Rot. Bonds3

About [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 99572749) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID99572749
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC Name[(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H37N3O2S/c1-18(32)33-25-12-11-23-22-10-9-19-17-21(30-31-26(34)29-20-7-5-4-6-8-20)13-15-27(19,2)24(22)14-16-28(23,25)3/h4-8,17,22-25H,9-16H2,1-3H3,(H2,29,31,34)/b30-21+/t22-,23-,24-,25+,27-,28-/m0/s1
InChIKeyQXRBICYAQPNZOP-HWFYRLEWSA-N
XLogP6.22
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3E,8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 88584295
[(3E)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 6007600
methyl 3-[(Z)-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoate
CID 10960993
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate;propanoic acid
CID 170337835
[(8R,9S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 69163622
[(8R,9S,10R,13S,14S,17S)-2-iodo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67781769
2-[[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873279
2-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-17-propanoyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate
CID 11873285
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] cyclopropanecarboxylate
CID 174470610
2-[[(8R,9R,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 11872038
2-[[(10R,13S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 170836443
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159

Frequently Asked Questions

What is the IUPAC name of [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 99572749) is [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(=S)Nc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is QXRBICYAQPNZOP-HWFYRLEWSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-18(32)33-25-12-11-23-22-10-9-19-17-21(30-31-26(34)29-20-7-5-4-6-8-20)13-15-27(19,2)24(22)14-16-28(23,25)3/h4-8,17,22-25H,9-16H2,1-3H3,(H2,29,31,34)/b30-21+/t22-,23-,24-,25+,27-,28-/m0/s1.
What are the key properties of [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 479.69 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(phenylcarbamothioylhydrazinylidene)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 99572749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).