[(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid

C26H33NO3S — CID 57307146

IUPAC[(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid
SMILESCC1C(=O)C(SC(=O)O)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccccn3)CC[C@@H]12
InChIInChI=1S/C26H33NO3S/c1-15-17-8-7-16-18-9-10-20(21-6-4-5-13-27-21)25(18,2)12-11-19(16)26(17,3)14-22(23(15)28)31-24(29)30/h4-6,13-20H,7-12H2,1-3H3,(H,29,30)/t15?,16-,17?,18-,19+,20?,25-,26-/m0/s1
InChIKeyJGHVQTASOLUXIN-DUPNLRGKSA-N
MW439.62 g/mol
LogP6.54
Rot. Bonds2

About [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid

[(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid (PubChem CID 57307146) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid.

Molecular Properties

Compound Name[(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid
PubChem CID57307146
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name[(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid
SMILESCC1C(=O)C(SC(=O)O)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccccn3)CC[C@@H]12
InChIInChI=1S/C26H33NO3S/c1-15-17-8-7-16-18-9-10-20(21-6-4-5-13-27-21)25(18,2)12-11-19(16)26(17,3)14-22(23(15)28)31-24(29)30/h4-6,13-20H,7-12H2,1-3H3,(H,29,30)/t15?,16-,17?,18-,19+,20?,25-,26-/m0/s1
InChIKeyJGHVQTASOLUXIN-DUPNLRGKSA-N
XLogP6.54
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid with MolForge

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Related Compounds

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N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-pyridin-2-ylacetamide
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(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-1,3,4-trione
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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid?
The IUPAC name of [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid (CID 57307146) is [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid.
What is the SMILES notation for [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid?
The canonical SMILES for [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid is CC1C(=O)C(SC(=O)O)=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccccn3)CC[C@@H]12.
What is the InChIKey of [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid?
The InChIKey is JGHVQTASOLUXIN-DUPNLRGKSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-15-17-8-7-16-18-9-10-20(21-6-4-5-13-27-21)25(18,2)12-11-19(16)26(17,3)14-22(23(15)28)31-24(29)30/h4-6,13-20H,7-12H2,1-3H3,(H,29,30)/t15?,16-,17?,18-,19+,20?,25-,26-/m0/s1.
What are the key properties of [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid?
[(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid has a molecular weight of 439.62 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10R,13S,14S)-4,10,13-trimethyl-3-oxo-17-pyridin-2-yl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]sulfanylformic acid is sourced from PubChem (CID 57307146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).