[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate

C31H52N2O3S2 — CID 151427302

IUPAC[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate
SMILESCCN(CC)C(=S)SCC(=O)OC1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCC(N)=O
InChIInChI=1S/C31H52N2O3S2/c1-6-33(7-2)29(37)38-19-27(35)36-25-18-24-22-13-12-21-10-8-9-16-30(21,4)23(22)15-17-31(24,5)28(25)20(3)11-14-26(32)34/h20-25,28H,6-19H2,1-5H3,(H2,32,34)/t20-,21+,22-,23+,24+,25?,28+,30+,31+/m1/s1
InChIKeyPBTXSOYXYZSDRA-CJYNYUOOSA-N
MW564.90 g/mol
LogP6.82
Rot. Bonds9

About [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate

[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate (PubChem CID 151427302) has the molecular formula C31H52N2O3S2 and a molecular weight of 564.90 g/mol. Its IUPAC name is [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate.

Molecular Properties

Compound Name[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate
PubChem CID151427302
Molecular FormulaC31H52N2O3S2
Molecular Weight564.90 g/mol
Exact Mass564.34
IUPAC Name[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate
SMILESCCN(CC)C(=S)SCC(=O)OC1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCC(N)=O
InChIInChI=1S/C31H52N2O3S2/c1-6-33(7-2)29(37)38-19-27(35)36-25-18-24-22-13-12-21-10-8-9-16-30(21,4)23(22)15-17-31(24,5)28(25)20(3)11-14-26(32)34/h20-25,28H,6-19H2,1-5H3,(H2,32,34)/t20-,21+,22-,23+,24+,25?,28+,30+,31+/m1/s1
InChIKeyPBTXSOYXYZSDRA-CJYNYUOOSA-N
XLogP6.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate with MolForge

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Related Compounds

[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-[bis(2-methylpropyl)carbamothioylsulfanyl]acetate
CID 152630280
4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-4-oxobutanoic acid
CID 154092910
(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 172743236
[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 3,5-diaminobenzoate
CID 151713075
O-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] benzenecarbothioate
CID 154108719
[(5R,8R,9S,10S,13R,14R,16R,17R)-17-[(1R)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 125030776
[17-(1-acetyloxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 4647299
amino (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 174788170
(8R,9S,10S,13S,14S,17S)-10,13,16-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 148919156
acetylene;ethyl (4R)-4-[(13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142168144
(7R)-7-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]octan-4-one
CID 141065760
(8R,9S,10S,13S,14S,17R)-16-[2,5-bis(chloromethyl)-4-[[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]phenoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154116599

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate?
The IUPAC name of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate (CID 151427302) is [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate.
What is the SMILES notation for [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate?
The canonical SMILES for [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate is CCN(CC)C(=S)SCC(=O)OC1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1[C@H](C)CCC(N)=O.
What is the InChIKey of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate?
The InChIKey is PBTXSOYXYZSDRA-CJYNYUOOSA-N. The full InChI is InChI=1S/C31H52N2O3S2/c1-6-33(7-2)29(37)38-19-27(35)36-25-18-24-22-13-12-21-10-8-9-16-30(21,4)23(22)15-17-31(24,5)28(25)20(3)11-14-26(32)34/h20-25,28H,6-19H2,1-5H3,(H2,32,34)/t20-,21+,22-,23+,24+,25?,28+,30+,31+/m1/s1.
What are the key properties of [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate?
[(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate has a molecular weight of 564.90 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10S,13S,14S,17R)-17-[(2R)-5-amino-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 2-(diethylcarbamothioylsulfanyl)acetate is sourced from PubChem (CID 151427302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).