(Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

C31H49N3O2S — CID 172962761

IUPAC(Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/NC(N)=S)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIInChI=1S/C31H49N3O2S/c1-19(9-8-10-20(2)26(35)36)21-13-17-31(7)23-11-12-24-28(3,4)25(33-34-27(32)37)15-16-29(24,5)22(23)14-18-30(21,31)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,35,36)(H3,32,34,37)/b20-10-,33-25+/t19-,21-,22-,24+,29+,30-,31+/m0/s1
InChIKeyGNMBGIPFQQWAMF-CURJUDPLSA-N
MW527.82 g/mol
LogP7.23
Rot. Bonds6

About (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid

(Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (PubChem CID 172962761) has the molecular formula C31H49N3O2S and a molecular weight of 527.82 g/mol. Its IUPAC name is (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
PubChem CID172962761
Molecular FormulaC31H49N3O2S
Molecular Weight527.82 g/mol
Exact Mass527.35
IUPAC Name(Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILESC/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/NC(N)=S)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O
InChIInChI=1S/C31H49N3O2S/c1-19(9-8-10-20(2)26(35)36)21-13-17-31(7)23-11-12-24-28(3,4)25(33-34-27(32)37)15-16-29(24,5)22(23)14-18-30(21,31)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,35,36)(H3,32,34,37)/b20-10-,33-25+/t19-,21-,22-,24+,29+,30-,31+/m0/s1
InChIKeyGNMBGIPFQQWAMF-CURJUDPLSA-N
XLogP7.23
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.82
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,6S)-2-methyl-6-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoate
CID 154730928
(E,6S)-6-[(3R,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 162964136
(Z,6R)-6-[(3R,10R,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 138625361
(E,6R)-6-[(5R,9R,10R,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509789
[(Z,6S)-6-[(5R,9R,10R,13S,14R,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-en-2-yl] acetate
CID 163185116
(E,6S)-2-methyl-4-oxo-6-[(5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 125040455
methyl (Z,6R)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 163061130
methyl 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
CID 163061126
(E,6S)-6-[(8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5316176
(17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 102059660
3a,6,6,10a,12a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,5,5a,9,10,10b,11,12-decahydroindeno[5,4-g][2]benzoxepin-8-one
CID 162867782
(3S,5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162912002

Frequently Asked Questions

What is the IUPAC name of (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid (CID 172962761) is (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is C/C(=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/NC(N)=S)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)O.
What is the InChIKey of (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
The InChIKey is GNMBGIPFQQWAMF-CURJUDPLSA-N. The full InChI is InChI=1S/C31H49N3O2S/c1-19(9-8-10-20(2)26(35)36)21-13-17-31(7)23-11-12-24-28(3,4)25(33-34-27(32)37)15-16-29(24,5)22(23)14-18-30(21,31)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,35,36)(H3,32,34,37)/b20-10-,33-25+/t19-,21-,22-,24+,29+,30-,31+/m0/s1.
What are the key properties of (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid?
(Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid has a molecular weight of 527.82 g/mol, XLogP of 7.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-6-[(3E,5S,9R,10R,13S,14S,17S)-3-(carbamothioylhydrazinylidene)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 172962761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).