[3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid

C23H32O9S2 — CID 90785326

IUPAC[3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(OC(=O)CCOS(=O)(=O)C(=O)S(=O)(=O)O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H32O9S2/c1-22-10-3-4-18(22)17-6-5-15-14-16(7-12-23(15,2)19(17)8-11-22)32-20(24)9-13-31-34(29,30)21(25)33(26,27)28/h7,12,14,16-19H,3-6,8-11,13H2,1-2H3,(H,26,27,28)/t16?,17-,18-,19-,22-,23-/m0/s1
InChIKeyHREXPIVNPYTXSW-PEOPJJLYSA-N
MW516.63 g/mol
LogP3.77
Rot. Bonds5

About [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid

[3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid (PubChem CID 90785326) has the molecular formula C23H32O9S2 and a molecular weight of 516.63 g/mol. Its IUPAC name is [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid.

Molecular Properties

Compound Name[3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid
PubChem CID90785326
Molecular FormulaC23H32O9S2
Molecular Weight516.63 g/mol
Exact Mass516.15
IUPAC Name[3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(OC(=O)CCOS(=O)(=O)C(=O)S(=O)(=O)O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C23H32O9S2/c1-22-10-3-4-18(22)17-6-5-15-14-16(7-12-23(15,2)19(17)8-11-22)32-20(24)9-13-31-34(29,30)21(25)33(26,27)28/h7,12,14,16-19H,3-6,8-11,13H2,1-2H3,(H,26,27,28)/t16?,17-,18-,19-,22-,23-/m0/s1
InChIKeyHREXPIVNPYTXSW-PEOPJJLYSA-N
XLogP3.77
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid?
The IUPAC name of [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid (CID 90785326) is [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid.
What is the SMILES notation for [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid?
The canonical SMILES for [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(OC(=O)CCOS(=O)(=O)C(=O)S(=O)(=O)O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid?
The InChIKey is HREXPIVNPYTXSW-PEOPJJLYSA-N. The full InChI is InChI=1S/C23H32O9S2/c1-22-10-3-4-18(22)17-6-5-15-14-16(7-12-23(15,2)19(17)8-11-22)32-20(24)9-13-31-34(29,30)21(25)33(26,27)28/h7,12,14,16-19H,3-6,8-11,13H2,1-2H3,(H,26,27,28)/t16?,17-,18-,19-,22-,23-/m0/s1.
What are the key properties of [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid?
[3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid has a molecular weight of 516.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropoxy]sulfonyl-oxomethanesulfonic acid is sourced from PubChem (CID 90785326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).