sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate

C26H43NaO5S — CID 153281093

IUPACsodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)[O-])[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.[Na+]
InChIInChI=1S/C26H44O5S.Na/c1-5-18-20-10-6-7-14-25(20,3)22-13-15-26(4)19(11-12-21(26)23(22)24(18)27)17(2)9-8-16-31-32(28,29)30;/h17-23H,5-16H2,1-4H3,(H,28,29,30);/q;+1/p-1/t17-,18-,19-,20+,21?,22?,23?,25+,26-;/m1./s1
InChIKeyVZFAJEKXXBYQKE-SKENYORASA-M
MW490.68 g/mol
LogP2.75
Rot. Bonds7

About sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate

sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate (PubChem CID 153281093) has the molecular formula C26H43NaO5S and a molecular weight of 490.68 g/mol. Its IUPAC name is sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate.

Molecular Properties

Compound Namesodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
PubChem CID153281093
Molecular FormulaC26H43NaO5S
Molecular Weight490.68 g/mol
Exact Mass490.27
IUPAC Namesodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate
SMILESCC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)[O-])[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.[Na+]
InChIInChI=1S/C26H44O5S.Na/c1-5-18-20-10-6-7-14-25(20,3)22-13-15-26(4)19(11-12-21(26)23(22)24(18)27)17(2)9-8-16-31-32(28,29)30;/h17-23H,5-16H2,1-4H3,(H,28,29,30);/q;+1/p-1/t17-,18-,19-,20+,21?,22?,23?,25+,26-;/m1./s1
InChIKeyVZFAJEKXXBYQKE-SKENYORASA-M
XLogP2.75
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate with MolForge

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Related Compounds

(6R,9S)-17-[(2R)-4-aminobutan-2-yl]-6-ethyl-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 142366145
sodium [(4R)-4-[(5S,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] sulfate
CID 118716221
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 45044363
sodium (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 141476543
(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
(3R,5S,6R,10S,13R,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-iodobutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 118439709
methyl 4-(6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 73078162
(2R,3S,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-2-fluoro-17-[(2R)-hexan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 171774789
[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] 4-methylbenzenesulfonate
CID 91580953
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentyl 4-methylbenzenesulfonate
CID 168664875
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863

Frequently Asked Questions

What is the IUPAC name of sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
The IUPAC name of sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate (CID 153281093) is sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate.
What is the SMILES notation for sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
The canonical SMILES for sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate is CC[C@H]1C(=O)C2C3CC[C@H]([C@H](C)CCCOS(=O)(=O)[O-])[C@@]3(C)CCC2[C@@]2(C)CCCC[C@@H]12.[Na+].
What is the InChIKey of sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
The InChIKey is VZFAJEKXXBYQKE-SKENYORASA-M. The full InChI is InChI=1S/C26H44O5S.Na/c1-5-18-20-10-6-7-14-25(20,3)22-13-15-26(4)19(11-12-21(26)23(22)24(18)27)17(2)9-8-16-31-32(28,29)30;/h17-23H,5-16H2,1-4H3,(H,28,29,30);/q;+1/p-1/t17-,18-,19-,20+,21?,22?,23?,25+,26-;/m1./s1.
What are the key properties of sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate?
sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate has a molecular weight of 490.68 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(4R)-4-[(5S,6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentyl] sulfate is sourced from PubChem (CID 153281093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).