(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

C35H54O7 — CID 139585089

IUPAC(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)OC)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)O
InChIInChI=1S/C35H54O7/c1-20(22(3)31(39)40)10-11-21(2)23-14-17-34(7)24-12-13-26-32(4,5)28(42-30(38)19-29(37)41-9)15-16-33(26,6)25(24)18-27(36)35(23,34)8/h21-23,26-28,36H,1,10-19H2,2-9H3,(H,39,40)/t21-,22+,23-,26+,27-,28-,33-,34+,35+/m1/s1
InChIKeyVATQJYHZJDBTRN-FPTGVVBESA-N
MW586.81 g/mol
LogP6.87
Rot. Bonds9

About (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid

(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid (PubChem CID 139585089) has the molecular formula C35H54O7 and a molecular weight of 586.81 g/mol. Its IUPAC name is (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid.

Molecular Properties

Compound Name(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
PubChem CID139585089
Molecular FormulaC35H54O7
Molecular Weight586.81 g/mol
Exact Mass586.39
IUPAC Name(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)OC)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)O
InChIInChI=1S/C35H54O7/c1-20(22(3)31(39)40)10-11-21(2)23-14-17-34(7)24-12-13-26-32(4,5)28(42-30(38)19-29(37)41-9)15-16-33(26,6)25(24)18-27(36)35(23,34)8/h21-23,26-28,36H,1,10-19H2,2-9H3,(H,39,40)/t21-,22+,23-,26+,27-,28-,33-,34+,35+/m1/s1
InChIKeyVATQJYHZJDBTRN-FPTGVVBESA-N
XLogP6.87
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.81
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid with MolForge

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Related Compounds

(2R,6R)-6-[(3R,5S,10S,12S,13R,14S,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
CID 163079740
methyl (4R)-4-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14506437
6-[(5S,10S,13R,14R,17S)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
CID 129317251
(2R,6R)-6-[(3R,5R,10S,13R,14R,17R)-3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
CID 162860767
4-[(10S,13R,14R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 42648513
[(2R,3R,5R,10S,12S,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
CID 14506477
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11145341
[17-(5,6-dimethylheptan-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 523631
methyl 4-[(3R,6R,7R,11S,14S,16R)-14-acetyloxy-3,7,11,15,15-pentamethyl-2-oxo-6-tetracyclo[8.7.0.03,7.011,16]heptadec-1(10)-enyl]pentanoate
CID 102230587
3-[[3-[[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-[3-(2-carboxyethyldisulfanyl)propanoyloxy]-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]disulfanyl]propanoic acid
CID 174318211
methyl (6R)-6-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoate
CID 139584099
[(3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-acetyloxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163050173

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
The IUPAC name of (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid (CID 139585089) is (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid.
What is the SMILES notation for (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
The canonical SMILES for (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid is C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)OC)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)O.
What is the InChIKey of (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
The InChIKey is VATQJYHZJDBTRN-FPTGVVBESA-N. The full InChI is InChI=1S/C35H54O7/c1-20(22(3)31(39)40)10-11-21(2)23-14-17-34(7)24-12-13-26-32(4,5)28(42-30(38)19-29(37)41-9)15-16-33(26,6)25(24)18-27(36)35(23,34)8/h21-23,26-28,36H,1,10-19H2,2-9H3,(H,39,40)/t21-,22+,23-,26+,27-,28-,33-,34+,35+/m1/s1.
What are the key properties of (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid?
(2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid has a molecular weight of 586.81 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[(3R,5R,10S,12R,13R,14S,17R)-12-hydroxy-3-(3-methoxy-3-oxopropanoyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid is sourced from PubChem (CID 139585089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).