2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

C33H54N2O12S — CID 171116472

IUPAC2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54N2O12S/c1-17(4-7-25(38)34-12-13-48(43,44)45)20-5-6-21-26-22(9-11-33(20,21)3)32(2)10-8-19(37)14-18(32)15-23(26)46-30-27(35-31(41)42)29(40)28(39)24(16-36)47-30/h15,17,19-24,26-30,35-37,39-40H,4-14,16H2,1-3H3,(H,34,38)(H,41,42)(H,43,44,45)/t17-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,32+,33-/m1/s1
InChIKeyULCAZHDNEHZTEZ-IBFZVVAFSA-N
MW702.86 g/mol
LogP1.42
Rot. Bonds11

About 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (PubChem CID 171116472) has the molecular formula C33H54N2O12S and a molecular weight of 702.86 g/mol. Its IUPAC name is 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
PubChem CID171116472
Molecular FormulaC33H54N2O12S
Molecular Weight702.86 g/mol
Exact Mass702.34
IUPAC Name2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILESC[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54N2O12S/c1-17(4-7-25(38)34-12-13-48(43,44)45)20-5-6-21-26-22(9-11-33(20,21)3)32(2)10-8-19(37)14-18(32)15-23(26)46-30-27(35-31(41)42)29(40)28(39)24(16-36)47-30/h15,17,19-24,26-30,35-37,39-40H,4-14,16H2,1-3H3,(H,34,38)(H,41,42)(H,43,44,45)/t17-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,32+,33-/m1/s1
InChIKeyULCAZHDNEHZTEZ-IBFZVVAFSA-N
XLogP1.42
TPSA232.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 51.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid (CID 171116472) is 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(=O)O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
The InChIKey is ULCAZHDNEHZTEZ-IBFZVVAFSA-N. The full InChI is InChI=1S/C33H54N2O12S/c1-17(4-7-25(38)34-12-13-48(43,44)45)20-5-6-21-26-22(9-11-33(20,21)3)32(2)10-8-19(37)14-18(32)15-23(26)46-30-27(35-31(41)42)29(40)28(39)24(16-36)47-30/h15,17,19-24,26-30,35-37,39-40H,4-14,16H2,1-3H3,(H,34,38)(H,41,42)(H,43,44,45)/t17-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,32+,33-/m1/s1.
What are the key properties of 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid?
2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid has a molecular weight of 702.86 g/mol, XLogP of 1.42, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-(carboxyamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 171116472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).