(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid

C23H30O4S — CID 88745213

IUPAC(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid
SMILESCC1(C)OC2=C(O1)[C@@]1(C)C(=CC2=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](C(=O)S)CC[C@@H]21
InChIInChI=1S/C23H30O4S/c1-21(2)26-18-17(24)11-12-5-6-13-14-7-8-16(20(25)28)22(14,3)10-9-15(13)23(12,4)19(18)27-21/h11,13-16H,5-10H2,1-4H3,(H,25,28)/t13-,14-,15-,16-,22-,23-/m0/s1
InChIKeyNXBGBIYILSHHQU-XABOBLSZSA-N
MW402.56 g/mol
LogP4.81
Rot. Bonds1

About (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid

(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid (PubChem CID 88745213) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid.

Molecular Properties

Compound Name(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid
PubChem CID88745213
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid
SMILESCC1(C)OC2=C(O1)[C@@]1(C)C(=CC2=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](C(=O)S)CC[C@@H]21
InChIInChI=1S/C23H30O4S/c1-21(2)26-18-17(24)11-12-5-6-13-14-7-8-16(20(25)28)22(14,3)10-9-15(13)23(12,4)19(18)27-21/h11,13-16H,5-10H2,1-4H3,(H,25,28)/t13-,14-,15-,16-,22-,23-/m0/s1
InChIKeyNXBGBIYILSHHQU-XABOBLSZSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid with MolForge

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Related Compounds

(8S,9S,10S,13S,14S)-2,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91583489
(8S,9S,10R,13S,14S,17S)-17-acetyl-1,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70447258
(8S,9S,10R,13S,14S,17S)-1,2-difluoro-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67730329
(8S,9S,10S,13S,14S)-17-acetyl-2,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 90768437
(8S,9S,10R,13S,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
CID 22798573
(8S,9S,10R,13S,14S,17S)-17-acetyl-1-(hydroxymethylidene)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70601187
(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10313695
methyl 2-[(8S,9S,10R,13S,14S,17S)-2,3-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 70467836
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid?
The IUPAC name of (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid (CID 88745213) is (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid.
What is the SMILES notation for (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid?
The canonical SMILES for (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid is CC1(C)OC2=C(O1)[C@@]1(C)C(=CC2=O)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@H](C(=O)S)CC[C@@H]21.
What is the InChIKey of (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid?
The InChIKey is NXBGBIYILSHHQU-XABOBLSZSA-N. The full InChI is InChI=1S/C23H30O4S/c1-21(2)26-18-17(24)11-12-5-6-13-14-7-8-16(20(25)28)22(14,3)10-9-15(13)23(12,4)19(18)27-21/h11,13-16H,5-10H2,1-4H3,(H,25,28)/t13-,14-,15-,16-,22-,23-/m0/s1.
What are the key properties of (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid?
(1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid has a molecular weight of 402.56 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13S,14S,17R,18S)-2,5,5,18-tetramethyl-8-oxo-4,6-dioxapentacyclo[11.7.0.02,10.03,7.014,18]icosa-3(7),9-diene-17-carbothioic S-acid is sourced from PubChem (CID 88745213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).