sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C18H23NaO5S — CID 59776784

IUPACsodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12CCC3c4ccc(OSOO[O-])cc4CCC3C1CC[C@@H]2O.[Na+]
InChIInChI=1S/C18H24O5S.Na/c1-18-9-8-14-13-5-3-12(21-24-23-22-20)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;/q;+1/p-1/t14?,15?,16?,17-,18?;/m0./s1
InChIKeyRWRIVQWMIPNBDQ-HQQIMNJBSA-M
MW374.43 g/mol
LogP0.07
Rot. Bonds4

About sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 59776784) has the molecular formula C18H23NaO5S and a molecular weight of 374.43 g/mol. Its IUPAC name is sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Namesodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID59776784
Molecular FormulaC18H23NaO5S
Molecular Weight374.43 g/mol
Exact Mass374.12
IUPAC Namesodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12CCC3c4ccc(OSOO[O-])cc4CCC3C1CC[C@@H]2O.[Na+]
InChIInChI=1S/C18H24O5S.Na/c1-18-9-8-14-13-5-3-12(21-24-23-22-20)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;/q;+1/p-1/t14?,15?,16?,17-,18?;/m0./s1
InChIKeyRWRIVQWMIPNBDQ-HQQIMNJBSA-M
XLogP0.07
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy thiohypofluorite
CID 138663973
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17R)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 174381944
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991
3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 18519592
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] formate
CID 11197352
[(13R,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 53477783
(16S,17S)-13-methyl-3-(trioxidanylsulfanyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 59776783
(9S,14S,17S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 130224153
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267

Frequently Asked Questions

What is the IUPAC name of sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 59776784) is sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CC12CCC3c4ccc(OSOO[O-])cc4CCC3C1CC[C@@H]2O.[Na+].
What is the InChIKey of sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is RWRIVQWMIPNBDQ-HQQIMNJBSA-M. The full InChI is InChI=1S/C18H24O5S.Na/c1-18-9-8-14-13-5-3-12(21-24-23-22-20)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;/q;+1/p-1/t14?,15?,16?,17-,18?;/m0./s1.
What are the key properties of sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 374.43 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (17S)-13-methyl-3-oxidoperoxysulfanyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59776784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).