[(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate

C22H35N3O4S — CID 70676127

IUPAC[(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3[C@@H](/C=N/NC(N)=S)[C@]2(O)C1
InChIInChI=1S/C22H35N3O4S/c1-12(26)29-13-6-9-21(3)15-7-8-20(2)14(4-5-17(20)27)18(15)16(22(21,28)10-13)11-24-25-19(23)30/h11,13-18,27-28H,4-10H2,1-3H3,(H3,23,25,30)/b24-11+/t13-,14-,15-,16+,17-,18-,20-,21+,22+/m0/s1
InChIKeyBSMSTJXUPUKQGW-ZGNNOUQZSA-N
MW437.61 g/mol
LogP2.09
Rot. Bonds3

About [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate

[(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate (PubChem CID 70676127) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate.

Molecular Properties

Compound Name[(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
PubChem CID70676127
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name[(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3[C@@H](/C=N/NC(N)=S)[C@]2(O)C1
InChIInChI=1S/C22H35N3O4S/c1-12(26)29-13-6-9-21(3)15-7-8-20(2)14(4-5-17(20)27)18(15)16(22(21,28)10-13)11-24-25-19(23)30/h11,13-18,27-28H,4-10H2,1-3H3,(H3,23,25,30)/b24-11+/t13-,14-,15-,16+,17-,18-,20-,21+,22+/m0/s1
InChIKeyBSMSTJXUPUKQGW-ZGNNOUQZSA-N
XLogP2.09
TPSA117.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate with MolForge

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Related Compounds

[(3R,3aR,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a-hydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 70675968
[(4aS,6aS,6bR,9S,10aR,11S,11aR,11bS)-10a-hydroxy-4a,6b-dimethyl-11-[(E)-(methylcarbamothioylhydrazinylidene)methyl]-3-oxo-2,4,5,6,6a,7,8,9,10,11,11a,11b-dodecahydro-1H-indeno[2,1-f]quinolin-9-yl] acetate
CID 177401652
[3-acetyloxy-9a-hydroxy-10-(hydroxymethyl)-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate
CID 4286649
[(3R,5R,6S,8S,9R,10R,13S,14R,17R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897150
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569
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,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-hydroxy-6,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154380678
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
[(3S,5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyloxy-5-bromo-6-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67872837
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate?
The IUPAC name of [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate (CID 70676127) is [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate.
What is the SMILES notation for [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate?
The canonical SMILES for [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3[C@@H](/C=N/NC(N)=S)[C@]2(O)C1.
What is the InChIKey of [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate?
The InChIKey is BSMSTJXUPUKQGW-ZGNNOUQZSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-12(26)29-13-6-9-21(3)15-7-8-20(2)14(4-5-17(20)27)18(15)16(22(21,28)10-13)11-24-25-19(23)30/h11,13-18,27-28H,4-10H2,1-3H3,(H3,23,25,30)/b24-11+/t13-,14-,15-,16+,17-,18-,20-,21+,22+/m0/s1.
What are the key properties of [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate?
[(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate has a molecular weight of 437.61 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,5aS,5bR,8S,9aR,10S,10aS,10bS)-10-[(E)-(carbamothioylhydrazinylidene)methyl]-3,9a-dihydroxy-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluoren-8-yl] acetate is sourced from PubChem (CID 70676127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).