[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate

C27H34O5S — CID 44549901

IUPAC[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H34O5S/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-32-33(30,31)20-6-4-3-5-7-20/h3-7,16,21-24H,8-15,17H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
InChIKeyFACHCVCZWGGDDC-YNHSGCSHSA-N
MW470.63 g/mol
LogP5.11
Rot. Bonds5

About [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate (PubChem CID 44549901) has the molecular formula C27H34O5S and a molecular weight of 470.63 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate
PubChem CID44549901
Molecular FormulaC27H34O5S
Molecular Weight470.63 g/mol
Exact Mass470.21
IUPAC Name[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H34O5S/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-32-33(30,31)20-6-4-3-5-7-20/h3-7,16,21-24H,8-15,17H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
InChIKeyFACHCVCZWGGDDC-YNHSGCSHSA-N
XLogP5.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.63
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate (CID 44549901) is [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccccc1.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate?
The InChIKey is FACHCVCZWGGDDC-YNHSGCSHSA-N. The full InChI is InChI=1S/C27H34O5S/c1-26-14-12-19(28)16-18(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)25(29)17-32-33(30,31)20-6-4-3-5-7-20/h3-7,16,21-24H,8-15,17H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate?
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate has a molecular weight of 470.63 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzenesulfonate is sourced from PubChem (CID 44549901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).