(2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid

C27H38O7 — CID 135302321

IUPAC(2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid
SMILESC[C@@]1(C2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC(CCC(=O)O)C(C(=O)O)O1
InChIInChI=1S/C27H38O7/c1-25-12-10-16(28)14-15(25)4-5-17-18-6-8-21(26(18,2)13-11-19(17)25)27(3)33-20(7-9-22(29)30)23(34-27)24(31)32/h14,17-21,23H,4-13H2,1-3H3,(H,29,30)(H,31,32)/t17-,18-,19-,20?,21?,23?,25-,26-,27+/m0/s1
InChIKeyDSBRRUYPZKPRSR-SXOFCBDSSA-N
MW474.59 g/mol
LogP4.58
Rot. Bonds5

About (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid

(2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 135302321) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid
PubChem CID135302321
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name(2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid
SMILESC[C@@]1(C2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC(CCC(=O)O)C(C(=O)O)O1
InChIInChI=1S/C27H38O7/c1-25-12-10-16(28)14-15(25)4-5-17-18-6-8-21(26(18,2)13-11-19(17)25)27(3)33-20(7-9-22(29)30)23(34-27)24(31)32/h14,17-21,23H,4-13H2,1-3H3,(H,29,30)(H,31,32)/t17-,18-,19-,20?,21?,23?,25-,26-,27+/m0/s1
InChIKeyDSBRRUYPZKPRSR-SXOFCBDSSA-N
XLogP4.58
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid with MolForge

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Related Compounds

(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976941
(8S,9S,10R,13S,14S,17S)-17-(3-benzoyl-2-methyloxiran-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 53497256
(8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-2-methyloxiran-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872216
(8S,9S,10R,13S,14S,17S)-17-(2,3-dihydroxyprop-1-enyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139958468
4-[[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 11872512
4-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 7076010
4-[[(8S,9R,10R,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124867314
17-(2,2-dihydroxyethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 77300204
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonyl chloride
CID 11727386
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid (CID 135302321) is (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid is C[C@@]1(C2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC(CCC(=O)O)C(C(=O)O)O1.
What is the InChIKey of (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is DSBRRUYPZKPRSR-SXOFCBDSSA-N. The full InChI is InChI=1S/C27H38O7/c1-25-12-10-16(28)14-15(25)4-5-17-18-6-8-21(26(18,2)13-11-19(17)25)27(3)33-20(7-9-22(29)30)23(34-27)24(31)32/h14,17-21,23H,4-13H2,1-3H3,(H,29,30)(H,31,32)/t17-,18-,19-,20?,21?,23?,25-,26-,27+/m0/s1.
What are the key properties of (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid?
(2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 474.59 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(2-carboxyethyl)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 135302321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).