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

C22H30O4S — CID 70511512

IUPAC3-[[(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
SMILESC[C@]12CCC(=O)C=C1C[C@H](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/h11,15-17,20H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17-,20-,21-,22-/m0/s1
InChIKeyOZLABWUNIWIISO-WSEGHWGGSA-N
MW390.55 g/mol
LogP4.27
Rot. Bonds4

About 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

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 (PubChem CID 70511512) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID70511512
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name3-[[(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
SMILESC[C@]12CCC(=O)C=C1C[C@H](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/h11,15-17,20H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17-,20-,21-,22-/m0/s1
InChIKeyOZLABWUNIWIISO-WSEGHWGGSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
CID 142417137
(7R,8R,9S,10R,13S,14S,17R)-7-butylsulfanyl-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 102195070
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
S-[(7R,8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 16657482
S-[(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] ethanethioate
CID 57315953
acetic acid;(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 86734750
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
(4R)-4-[(7R,10R,13R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 121326851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(=O)C=C1C[C@H](SCCC(=O)O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is OZLABWUNIWIISO-WSEGHWGGSA-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/h11,15-17,20H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17-,20-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.55 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70511512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).