[(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

C32H55N3O3S — CID 70675968

IUPAC[(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
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](/C=N/NC(N)=S)[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C32H55N3O3S/c1-8-22(19(2)3)10-9-20(4)24-11-12-25-28-26(14-15-30(24,25)6)31(7)16-13-23(38-21(5)36)17-32(31,37)27(28)18-34-35-29(33)39/h18-20,22-28,37H,8-17H2,1-7H3,(H3,33,35,39)/b34-18+/t20-,22-,23+,24-,25+,26+,27-,28+,30-,31-,32-/m1/s1
InChIKeyLEDLYOLDUWHZPZ-ZJAFIHEVSA-N
MW561.88 g/mol
LogP6.45
Rot. Bonds9

About [(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

[(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 (PubChem CID 70675968) has the molecular formula C32H55N3O3S and a molecular weight of 561.88 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70675968
Molecular FormulaC32H55N3O3S
Molecular Weight561.88 g/mol
Exact Mass561.40
IUPAC Name[(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
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](/C=N/NC(N)=S)[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C32H55N3O3S/c1-8-22(19(2)3)10-9-20(4)24-11-12-25-28-26(14-15-30(24,25)6)31(7)16-13-23(38-21(5)36)17-32(31,37)27(28)18-34-35-29(33)39/h18-20,22-28,37H,8-17H2,1-7H3,(H3,33,35,39)/b34-18+/t20-,22-,23+,24-,25+,26+,27-,28+,30-,31-,32-/m1/s1
InChIKeyLEDLYOLDUWHZPZ-ZJAFIHEVSA-N
XLogP6.45
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.88
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(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 with MolForge

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Related Compounds

[(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
[(2R,5S,7S,9R,15R,16R)-9-[(dimethylamino)methyl]-15-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 88819055
[(3S,8R,9S,10R,13R,14R,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 162869059
(3S,5R,7R,8S,9S,10R,13R,14S,17R)-7-bromo-3-chloro-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15429586
[(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-10-(methoxymethoxymethyl)-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 176729634
[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 635170
[(5S)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427288
[(5S,8S,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837654
[(3R,5R,6R,8R,9S,10R,13S,14S,17R)-5-hydroxy-6-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030949
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 54577898
[(3R,9S,10R,13S,14S,17S)-17-[(2S,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031969
[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-4-[(2R)-2-propan-2-yloxiran-2-yl]butan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102359570

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](/C=N/NC(N)=S)[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(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?
The InChIKey is LEDLYOLDUWHZPZ-ZJAFIHEVSA-N. The full InChI is InChI=1S/C32H55N3O3S/c1-8-22(19(2)3)10-9-20(4)24-11-12-25-28-26(14-15-30(24,25)6)31(7)16-13-23(38-21(5)36)17-32(31,37)27(28)18-34-35-29(33)39/h18-20,22-28,37H,8-17H2,1-7H3,(H3,33,35,39)/b34-18+/t20-,22-,23+,24-,25+,26+,27-,28+,30-,31-,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 561.88 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70675968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).