[(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate

C27H47NO11S — CID 163153769

IUPAC[(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate
SMILESC[C@H](CCC(=O)N[C@@H](CO)COS(=O)(=O)O)[C@H]1[C@@H](O)C(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H47NO11S/c1-14(4-5-20(32)28-15(12-29)13-39-40(36,37)38)21-23(33)24(34)22-17-10-19(31)27(35)11-16(30)6-9-26(27,3)18(17)7-8-25(21,22)2/h14-19,21-24,29-31,33-35H,4-13H2,1-3H3,(H,28,32)(H,36,37,38)/t14-,15+,16+,17?,18?,19-,21+,22?,23-,24?,25-,26-,27+/m1/s1
InChIKeyOINGRACCDMIKOR-XABPPGHGSA-N
MW593.74 g/mol
LogP-0.25
Rot. Bonds9

About [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate

[(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate (PubChem CID 163153769) has the molecular formula C27H47NO11S and a molecular weight of 593.74 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate
PubChem CID163153769
Molecular FormulaC27H47NO11S
Molecular Weight593.74 g/mol
Exact Mass593.29
IUPAC Name[(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate
SMILESC[C@H](CCC(=O)N[C@@H](CO)COS(=O)(=O)O)[C@H]1[C@@H](O)C(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H47NO11S/c1-14(4-5-20(32)28-15(12-29)13-39-40(36,37)38)21-23(33)24(34)22-17-10-19(31)27(35)11-16(30)6-9-26(27,3)18(17)7-8-25(21,22)2/h14-19,21-24,29-31,33-35H,4-13H2,1-3H3,(H,28,32)(H,36,37,38)/t14-,15+,16+,17?,18?,19-,21+,22?,23-,24?,25-,26-,27+/m1/s1
InChIKeyOINGRACCDMIKOR-XABPPGHGSA-N
XLogP-0.25
TPSA214.08 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.74
LogP ≤ 5-0.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
CID 101422154
[(2S,3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-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 162866530
(3S,5R,6R,8R,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,6S)-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]phenanthrene-3,5,6,15,16-pentol
CID 163045927
[(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
(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,15,16-tetrahydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
CID 163155709
(3S,5R,6R,8R,9S,10R,13R,14R,15R,16R,17R)-17-[(2R,6R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
CID 162940258
[(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,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
[(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10509136
[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,6S,10R,13R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 178022322

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate?
The IUPAC name of [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate (CID 163153769) is [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate.
What is the SMILES notation for [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate?
The canonical SMILES for [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate is C[C@H](CCC(=O)N[C@@H](CO)COS(=O)(=O)O)[C@H]1[C@@H](O)C(O)C2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate?
The InChIKey is OINGRACCDMIKOR-XABPPGHGSA-N. The full InChI is InChI=1S/C27H47NO11S/c1-14(4-5-20(32)28-15(12-29)13-39-40(36,37)38)21-23(33)24(34)22-17-10-19(31)27(35)11-16(30)6-9-26(27,3)18(17)7-8-25(21,22)2/h14-19,21-24,29-31,33-35H,4-13H2,1-3H3,(H,28,32)(H,36,37,38)/t14-,15+,16+,17?,18?,19-,21+,22?,23-,24?,25-,26-,27+/m1/s1.
What are the key properties of [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate?
[(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate has a molecular weight of 593.74 g/mol, XLogP of -0.25, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hydroxy-2-[[(4R)-4-[(3S,5R,6R,10R,13R,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl] hydrogen sulfate is sourced from PubChem (CID 163153769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).