(7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C24H32O5S — CID 87316986

IUPAC(7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3[C@H](OC(=O)CCO)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)S
InChIInChI=1S/C24H32O5S/c1-13-10-17-20-16(5-8-24(17,3)21(13)22(28)30)23(2)7-4-15(26)11-14(23)12-18(20)29-19(27)6-9-25/h4,7,11,13,16-18,20-21,25H,5-6,8-10,12H2,1-3H3,(H,28,30)/t13-,16+,17+,18-,20-,21-,23+,24+/m1/s1
InChIKeyKMLIRGUJDDEZFP-LOEALPPOSA-N
MW432.58 g/mol
LogP3.52
Rot. Bonds4

About (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 87316986) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

Compound Name(7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
PubChem CID87316986
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name(7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
SMILESC[C@@H]1C[C@H]2[C@@H]3[C@H](OC(=O)CCO)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)S
InChIInChI=1S/C24H32O5S/c1-13-10-17-20-16(5-8-24(17,3)21(13)22(28)30)23(2)7-4-15(26)11-14(23)12-18(20)29-19(27)6-9-25/h4,7,11,13,16-18,20-21,25H,5-6,8-10,12H2,1-3H3,(H,28,30)/t13-,16+,17+,18-,20-,21-,23+,24+/m1/s1
InChIKeyKMLIRGUJDDEZFP-LOEALPPOSA-N
XLogP3.52
TPSA80.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The IUPAC name of (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 87316986) is (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.
What is the SMILES notation for (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The canonical SMILES for (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is C[C@@H]1C[C@H]2[C@@H]3[C@H](OC(=O)CCO)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)S.
What is the InChIKey of (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
The InChIKey is KMLIRGUJDDEZFP-LOEALPPOSA-N. The full InChI is InChI=1S/C24H32O5S/c1-13-10-17-20-16(5-8-24(17,3)21(13)22(28)30)23(2)7-4-15(26)11-14(23)12-18(20)29-19(27)6-9-25/h4,7,11,13,16-18,20-21,25H,5-6,8-10,12H2,1-3H3,(H,28,30)/t13-,16+,17+,18-,20-,21-,23+,24+/m1/s1.
What are the key properties of (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?
(7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 432.58 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,10R,13S,14S,16R,17S)-7-(3-hydroxypropanoyloxy)-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 87316986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).