3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

C22H30O4S — CID 57290303

IUPAC3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
SMILESC[C@]12C=CC(=O)CC1CC(SCCC(=O)O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H30O4S/c1-21-8-5-14(23)11-13(21)12-17(27-10-7-19(25)26)20-15-3-4-18(24)22(15,2)9-6-16(20)21/h5,8,13,15-17,20H,3-4,6-7,9-12H2,1-2H3,(H,25,26)/t13?,15-,16+,17?,20-,21-,22-/m0/s1
InChIKeyONPRZQBPSRZIJP-KVLCRAENSA-N
MW390.55 g/mol
LogP4.13
Rot. Bonds4

About 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid

3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid (PubChem CID 57290303) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
PubChem CID57290303
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
SMILESC[C@]12C=CC(=O)CC1CC(SCCC(=O)O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H30O4S/c1-21-8-5-14(23)11-13(21)12-17(27-10-7-19(25)26)20-15-3-4-18(24)22(15,2)9-6-16(20)21/h5,8,13,15-17,20H,3-4,6-7,9-12H2,1-2H3,(H,25,26)/t13?,15-,16+,17?,20-,21-,22-/m0/s1
InChIKeyONPRZQBPSRZIJP-KVLCRAENSA-N
XLogP4.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[(7S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
CID 70511512
ethyl 2-[[(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]sulfanyl]acetate
CID 90672188
(8S,9R,10S,13S,14S)-13-methyl-10-(sulfanylmethyl)-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 88708557
2-[(5R,8R,9S,10R,13S,14S,17R)-10,13,17-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70562506
(8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,5,6,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 54278318
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
3-[[(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl]sulfanyl]propanoic acid
CID 70409676
(8R,9S,10R,13S,14S)-7,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 67854252
2-[(8R,9S,10R,13S,14S)-2-hydroxy-3-hydroxyimino-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]acetic acid
CID 87251936
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797451
3-[[(8R,9S,10R,13S,14S,15S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl]sulfanyl]propanoic acid
CID 70632781
2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
CID 2754127

Frequently Asked Questions

What is the IUPAC name of 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid (CID 57290303) is 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid is C[C@]12C=CC(=O)CC1CC(SCCC(=O)O)[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid?
The InChIKey is ONPRZQBPSRZIJP-KVLCRAENSA-N. The full InChI is InChI=1S/C22H30O4S/c1-21-8-5-14(23)11-13(21)12-17(27-10-7-19(25)26)20-15-3-4-18(24)22(15,2)9-6-16(20)21/h5,8,13,15-17,20H,3-4,6-7,9-12H2,1-2H3,(H,25,26)/t13?,15-,16+,17?,20-,21-,22-/m0/s1.
What are the key properties of 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid?
3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid has a molecular weight of 390.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 57290303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).