[(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C30H52N4O2S — CID 102095915

IUPAC[(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)NN)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52N4O2S/c1-5-6-7-8-9-10-11-21-12-13-24-23-19-27(33-34-28(37)32-31)26-18-22(36-20(2)35)14-16-30(26,4)25(23)15-17-29(21,24)3/h21-26H,5-19,31H2,1-4H3,(H2,32,34,37)/b33-27-/t21-,22-,23-,24-,25-,26+,29+,30+/m0/s1
InChIKeyNAYPMVPMWAKGIH-NQRAGDRCSA-N
MW532.84 g/mol
LogP6.63
Rot. Bonds9

About [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 102095915) has the molecular formula C30H52N4O2S and a molecular weight of 532.84 g/mol. Its IUPAC name is [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID102095915
Molecular FormulaC30H52N4O2S
Molecular Weight532.84 g/mol
Exact Mass532.38
IUPAC Name[(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)NN)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H52N4O2S/c1-5-6-7-8-9-10-11-21-12-13-24-23-19-27(33-34-28(37)32-31)26-18-22(36-20(2)35)14-16-30(26,4)25(23)15-17-29(21,24)3/h21-26H,5-19,31H2,1-4H3,(H2,32,34,37)/b33-27-/t21-,22-,23-,24-,25-,26+,29+,30+/m0/s1
InChIKeyNAYPMVPMWAKGIH-NQRAGDRCSA-N
XLogP6.63
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.84
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974557
[(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974560
[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974566
(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 100974553
methyl (3S,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8-acetyloxy-9a-hydroxy-3a,5b-dimethyl-3-octyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carboxylate
CID 100974572
[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125032469
[(3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-chloro-2-methylbut-2-enoate
CID 129440458
[(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbut-2-enoate
CID 171154011
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-2-methylbut-2-enoate
CID 126418247
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(3S,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] adamantane-1-carboxylate
CID 124904167
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163069778

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 102095915) is [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3C/C(=N/NC(=S)NN)[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is NAYPMVPMWAKGIH-NQRAGDRCSA-N. The full InChI is InChI=1S/C30H52N4O2S/c1-5-6-7-8-9-10-11-21-12-13-24-23-19-27(33-34-28(37)32-31)26-18-22(36-20(2)35)14-16-30(26,4)25(23)15-17-29(21,24)3/h21-26H,5-19,31H2,1-4H3,(H2,32,34,37)/b33-27-/t21-,22-,23-,24-,25-,26+,29+,30+/m0/s1.
What are the key properties of [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 532.84 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 102095915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).