sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

C18H21NaO5S — CID 59776780

IUPACsodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12CCC3C(=CCc4cc(OSOO[O-])ccc43)C1CC[C@H]2O.[Na+]
InChIInChI=1S/C18H22O5S.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;/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3;/q;+1/p-1/t14?,16?,17-,18?;/m1./s1
InChIKeyAVYFCPDNCLOUKC-IYOUFGRKSA-M
MW372.42 g/mol
LogP-0.01
Rot. Bonds4

About sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol

sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 59776780) has the molecular formula C18H21NaO5S and a molecular weight of 372.42 g/mol. Its IUPAC name is sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Namesodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID59776780
Molecular FormulaC18H21NaO5S
Molecular Weight372.42 g/mol
Exact Mass372.10
IUPAC Namesodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
SMILESCC12CCC3C(=CCc4cc(OSOO[O-])ccc43)C1CC[C@H]2O.[Na+]
InChIInChI=1S/C18H22O5S.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;/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3;/q;+1/p-1/t14?,16?,17-,18?;/m1./s1
InChIKeyAVYFCPDNCLOUKC-IYOUFGRKSA-M
XLogP-0.01
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol (CID 59776780) is sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is CC12CCC3C(=CCc4cc(OSOO[O-])ccc43)C1CC[C@H]2O.[Na+].
What is the InChIKey of sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is AVYFCPDNCLOUKC-IYOUFGRKSA-M. The full InChI is InChI=1S/C18H22O5S.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;/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3;/q;+1/p-1/t14?,16?,17-,18?;/m1./s1.
What are the key properties of sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol?
sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 372.42 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (17R)-13-methyl-3-oxidoperoxysulfanyloxy-6,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59776780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).