10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid

C37H60O5 — CID 69261904

IUPAC10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid
SMILESCC(C)CCC(=O)[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H60O5/c1-25(2)14-19-33(38)26(3)30-17-18-31-29-16-15-27-24-28(20-22-36(27,4)32(29)21-23-37(30,31)5)42-35(41)13-11-9-7-6-8-10-12-34(39)40/h15,25-26,28-32H,6-14,16-24H2,1-5H3,(H,39,40)/t26-,28?,29?,30+,31?,32?,36-,37+/m0/s1
InChIKeyXCKWXJYOJWFDAA-IJMNRTEISA-N
MW584.88 g/mol
LogP9.32
Rot. Bonds15

About 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid

10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid (PubChem CID 69261904) has the molecular formula C37H60O5 and a molecular weight of 584.88 g/mol. Its IUPAC name is 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid
PubChem CID69261904
Molecular FormulaC37H60O5
Molecular Weight584.88 g/mol
Exact Mass584.44
IUPAC Name10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid
SMILESCC(C)CCC(=O)[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H60O5/c1-25(2)14-19-33(38)26(3)30-17-18-31-29-16-15-27-24-28(20-22-36(27,4)32(29)21-23-37(30,31)5)42-35(41)13-11-9-7-6-8-10-12-34(39)40/h15,25-26,28-32H,6-14,16-24H2,1-5H3,(H,39,40)/t26-,28?,29?,30+,31?,32?,36-,37+/m0/s1
InChIKeyXCKWXJYOJWFDAA-IJMNRTEISA-N
XLogP9.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid with MolForge

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Related Compounds

7-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 101255837
[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572172
4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 57163942
4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154929912
5-[[17-[(2S)-3-(4-carboxybutanoyloxy)-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]oxy]-5-oxopentanoic acid
CID 59351091
10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid
CID 44556033
1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 99565405
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 54423496
[(3R,8S,9S,10S,13S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 56846365
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonadecanoate
CID 14274981

Frequently Asked Questions

What is the IUPAC name of 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid?
The IUPAC name of 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid (CID 69261904) is 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid.
What is the SMILES notation for 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid?
The canonical SMILES for 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid is CC(C)CCC(=O)[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)CCCCCCCCC(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid?
The InChIKey is XCKWXJYOJWFDAA-IJMNRTEISA-N. The full InChI is InChI=1S/C37H60O5/c1-25(2)14-19-33(38)26(3)30-17-18-31-29-16-15-27-24-28(20-22-36(27,4)32(29)21-23-37(30,31)5)42-35(41)13-11-9-7-6-8-10-12-34(39)40/h15,25-26,28-32H,6-14,16-24H2,1-5H3,(H,39,40)/t26-,28?,29?,30+,31?,32?,36-,37+/m0/s1.
What are the key properties of 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid?
10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid has a molecular weight of 584.88 g/mol, XLogP of 9.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[(10R,13S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10-oxodecanoic acid is sourced from PubChem (CID 69261904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).