sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate

C29H50NNaO8S — CID 23427885

IUPACsodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate
SMILESC[C@H](CCC[C@H](C)C(=O)NCCS(=O)(=O)[O-])[C@H]1CC(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[Na+]
InChIInChI=1S/C29H51NO8S.Na/c1-17(6-5-7-18(2)26(34)30-12-13-39(36,37)38)22-15-23(32)25-20-14-24(33)29(35)16-19(31)8-11-28(29,4)21(20)9-10-27(22,25)3;/h17-25,31-33,35H,5-16H2,1-4H3,(H,30,34)(H,36,37,38);/q;+1/p-1/t17-,18+,19+,20?,21?,22-,23?,24-,25?,27-,28-,29+;/m1./s1
InChIKeyNQNLAZBBAKLSDP-CCVGGRGFSA-M
MW595.78 g/mol
LogP-0.83
Rot. Bonds9

About sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate

sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate (PubChem CID 23427885) has the molecular formula C29H50NNaO8S and a molecular weight of 595.78 g/mol. Its IUPAC name is sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate
PubChem CID23427885
Molecular FormulaC29H50NNaO8S
Molecular Weight595.78 g/mol
Exact Mass595.32
IUPAC Namesodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate
SMILESC[C@H](CCC[C@H](C)C(=O)NCCS(=O)(=O)[O-])[C@H]1CC(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[Na+]
InChIInChI=1S/C29H51NO8S.Na/c1-17(6-5-7-18(2)26(34)30-12-13-39(36,37)38)22-15-23(32)25-20-14-24(33)29(35)16-19(31)8-11-28(29,4)21(20)9-10-27(22,25)3;/h17-25,31-33,35H,5-16H2,1-4H3,(H,30,34)(H,36,37,38);/q;+1/p-1/t17-,18+,19+,20?,21?,22-,23?,24-,25?,27-,28-,29+;/m1./s1
InChIKeyNQNLAZBBAKLSDP-CCVGGRGFSA-M
XLogP-0.83
TPSA167.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate with MolForge

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Related Compounds

[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 163116556
[(2S,6R)-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] hydrogen sulfate
CID 10721028
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
[4,5-dihydroxy-6-[2-methyl-6-(3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)heptan-3-yl]oxyoxan-3-yl] hydrogen sulfate
CID 163181619
[(3S,5R,6R,10R,13R,15S,17R)-3,5,6-trihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 10459700
[(3S,5R,6R,10R,13S,15R,17R)-3,5,6,15-tetrahydroxy-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 10413424
[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,16-tetrahydroxy-17-[(2R,6R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 162853196
(3S,5R,6R,10R,13R,17R)-17-(7-fluoro-6-methylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 171836078
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol
CID 162946705

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate (CID 23427885) is sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate is C[C@H](CCC[C@H](C)C(=O)NCCS(=O)(=O)[O-])[C@H]1CC(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.[Na+].
What is the InChIKey of sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate?
The InChIKey is NQNLAZBBAKLSDP-CCVGGRGFSA-M. The full InChI is InChI=1S/C29H51NO8S.Na/c1-17(6-5-7-18(2)26(34)30-12-13-39(36,37)38)22-15-23(32)25-20-14-24(33)29(35)16-19(31)8-11-28(29,4)21(20)9-10-27(22,25)3;/h17-25,31-33,35H,5-16H2,1-4H3,(H,30,34)(H,36,37,38);/q;+1/p-1/t17-,18+,19+,20?,21?,22-,23?,24-,25?,27-,28-,29+;/m1./s1.
What are the key properties of sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate?
sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate has a molecular weight of 595.78 g/mol, XLogP of -0.83, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(2S,6R)-2-methyl-6-[(3S,5R,6R,10R,13R,15S,17R)-3,5,6,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptanoyl]amino]ethanesulfonate is sourced from PubChem (CID 23427885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).