[[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid

C34H55NO13S — CID 163154391

IUPAC[[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid
SMILESC[C@H](/C=C/[C@H](C)[C@H](C)C(=O)NCS(=O)(=O)O)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)C2=C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C
InChIInChI=1S/C34H55NO13S/c1-16(18(3)30(42)35-15-49(44,45)46)6-7-17(2)24-26(39)27(40)29-33(24,5)11-9-23-32(4)10-8-19(12-20(32)21(36)13-34(23,29)43)48-31-28(41)25(38)22(37)14-47-31/h6-7,12,16-19,21-29,31,36-41,43H,8-11,13-15H2,1-5H3,(H,35,42)(H,44,45,46)/b7-6+/t16-,17+,18-,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,31-,32-,33+,34-/m0/s1
InChIKeyONQZLKMWLUNMJD-YHBTZCSGSA-N
MW717.88 g/mol
LogP-0.16
Rot. Bonds9

About [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid

[[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid (PubChem CID 163154391) has the molecular formula C34H55NO13S and a molecular weight of 717.88 g/mol. Its IUPAC name is [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid
PubChem CID163154391
Molecular FormulaC34H55NO13S
Molecular Weight717.88 g/mol
Exact Mass717.34
IUPAC Name[[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid
SMILESC[C@H](/C=C/[C@H](C)[C@H](C)C(=O)NCS(=O)(=O)O)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)C2=C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C
InChIInChI=1S/C34H55NO13S/c1-16(18(3)30(42)35-15-49(44,45)46)6-7-17(2)24-26(39)27(40)29-33(24,5)11-9-23-32(4)10-8-19(12-20(32)21(36)13-34(23,29)43)48-31-28(41)25(38)22(37)14-47-31/h6-7,12,16-19,21-29,31,36-41,43H,8-11,13-15H2,1-5H3,(H,35,42)(H,44,45,46)/b7-6+/t16-,17+,18-,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,31-,32-,33+,34-/m0/s1
InChIKeyONQZLKMWLUNMJD-YHBTZCSGSA-N
XLogP-0.16
TPSA243.54 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 5-0.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid with MolForge

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Related Compounds

(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(E,2S,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-3-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 163104831
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(E,2R,5R,6S)-5-ethyl-6-methyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 102402938
17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 73128566
(3S,6R,8S,10R,13R,15R,16R,17R)-3-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-17-[(2R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 163025801
(3S,6R,8S,10R,13R,16R)-3-[(2S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-(7-hydroxy-5-propan-2-yloctan-2-yl)-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 23637258
(3S,6R,8S,9R,10R,13R,14S,15S,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5R,7S)-7-hydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 162888999
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-6-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 163105185
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyethyl]hept-6-en-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 102402939
[(3S,6R,8S,10R,13R,16R,17R)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-6,8,16-trihydroxy-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-[2-(3,4,5-trihydroxyoxan-2-yl)oxyethyl]heptan-2-yl]-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] hydrogen sulfate
CID 23427750
(3S,5S,6S,8S,9S,10S,13R,14S,15S,16R,17R)-17-[(E,2R,5R,6S)-5,6-dimethyl-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
CID 162861261
3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-17-[5-hydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15-triol
CID 163130527
17-[5-[2-[5-[5-(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
CID 74052620

Frequently Asked Questions

What is the IUPAC name of [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid?
The IUPAC name of [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid (CID 163154391) is [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid.
What is the SMILES notation for [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid?
The canonical SMILES for [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid is C[C@H](/C=C/[C@H](C)[C@H](C)C(=O)NCS(=O)(=O)O)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)C2=C[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C.
What is the InChIKey of [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid?
The InChIKey is ONQZLKMWLUNMJD-YHBTZCSGSA-N. The full InChI is InChI=1S/C34H55NO13S/c1-16(18(3)30(42)35-15-49(44,45)46)6-7-17(2)24-26(39)27(40)29-33(24,5)11-9-23-32(4)10-8-19(12-20(32)21(36)13-34(23,29)43)48-31-28(41)25(38)22(37)14-47-31/h6-7,12,16-19,21-29,31,36-41,43H,8-11,13-15H2,1-5H3,(H,35,42)(H,44,45,46)/b7-6+/t16-,17+,18-,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,31-,32-,33+,34-/m0/s1.
What are the key properties of [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid?
[[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid has a molecular weight of 717.88 g/mol, XLogP of -0.16, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E,2S,3S,6R)-2,3-dimethyl-6-[(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-6,8,15,16-tetrahydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoyl]amino]methanesulfonic acid is sourced from PubChem (CID 163154391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).