(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide

C69H80N6O13 — CID 10486498

IUPAC(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)Nc6cccc7ncccc67)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)Nc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)Nc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C69H80N6O13/c1-64(2)48-23-26-69(7)58(47(76)34-39-40-35-66(4,28-27-65(40,3)29-30-68(39,69)6)63(84)75-46-22-10-19-43-38(46)16-13-33-72-43)67(48,5)25-24-49(64)85-62-57(53(80)52(79)56(87-62)60(83)74-45-21-9-18-42-37(45)15-12-32-71-42)88-61-54(81)50(77)51(78)55(86-61)59(82)73-44-20-8-17-41-36(44)14-11-31-70-41/h8-22,31-34,40,48-58,61-62,77-81H,23-30,35H2,1-7H3,(H,73,82)(H,74,83)(H,75,84)/t40?,48?,49-,50-,51-,52-,53-,54+,55-,56-,57+,58?,61-,62+,65+,66-,67-,68+,69+/m0/s1
InChIKeyGETPTMCRJNXVMV-HVZGFCQRSA-N
MW1201.43 g/mol
LogP8.55
Rot. Bonds10

About (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide (PubChem CID 10486498) has the molecular formula C69H80N6O13 and a molecular weight of 1201.43 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide
PubChem CID10486498
Molecular FormulaC69H80N6O13
Molecular Weight1201.43 g/mol
Exact Mass1200.58
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide
SMILESCC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)Nc6cccc7ncccc67)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)Nc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)Nc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C69H80N6O13/c1-64(2)48-23-26-69(7)58(47(76)34-39-40-35-66(4,28-27-65(40,3)29-30-68(39,69)6)63(84)75-46-22-10-19-43-38(46)16-13-33-72-43)67(48,5)25-24-49(64)85-62-57(53(80)52(79)56(87-62)60(83)74-45-21-9-18-42-37(45)15-12-32-71-42)88-61-54(81)50(77)51(78)55(86-61)59(82)73-44-20-8-17-41-36(44)14-11-31-70-41/h8-22,31-34,40,48-58,61-62,77-81H,23-30,35H2,1-7H3,(H,73,82)(H,74,83)(H,75,84)/t40?,48?,49-,50-,51-,52-,53-,54+,55-,56-,57+,58?,61-,62+,65+,66-,67-,68+,69+/m0/s1
InChIKeyGETPTMCRJNXVMV-HVZGFCQRSA-N
XLogP8.55
TPSA281.11 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.43
LogP ≤ 58.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 173420578
(2S,3R,4S,5S,6R)-6-[(2R,3S,4S,5R,6S)-2-[[(3S,4aS,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162963699
(2S,3R,4S,5S,6R)-6-[(2R,3S,4S,5R,6S)-2-[[(3R,4aS,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162963704
triazanium;(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxylato-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 25210702
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]-3-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]oxan-2-yl]oxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 155563245
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid
CID 46226470
2-[[6-[2-[[(6aR,11S,14bS)-11-(1,3-dicarboxypropylcarbamoyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-(1,3-dicarboxypropylcarbamoyl)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioic acid
CID 51055145
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102510758
potassium 6-[[(6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 171034988
[(3R,4aS,6aR,6bR,8aR,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-methylphenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 129449297
CID 6335904
CID 6335904
(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-methyl-4-sulfanylidene-1H-pyrimidin-2-one
CID 24838402

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide (CID 10486498) is (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide is CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)Nc6cccc7ncccc67)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)Nc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)Nc2cccc3ncccc23)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide?
The InChIKey is GETPTMCRJNXVMV-HVZGFCQRSA-N. The full InChI is InChI=1S/C69H80N6O13/c1-64(2)48-23-26-69(7)58(47(76)34-39-40-35-66(4,28-27-65(40,3)29-30-68(39,69)6)63(84)75-46-22-10-19-43-38(46)16-13-33-72-43)67(48,5)25-24-49(64)85-62-57(53(80)52(79)56(87-62)60(83)74-45-21-9-18-42-37(45)15-12-32-71-42)88-61-54(81)50(77)51(78)55(86-61)59(82)73-44-20-8-17-41-36(44)14-11-31-70-41/h8-22,31-34,40,48-58,61-62,77-81H,23-30,35H2,1-7H3,(H,73,82)(H,74,83)(H,75,84)/t40?,48?,49-,50-,51-,52-,53-,54+,55-,56-,57+,58?,61-,62+,65+,66-,67-,68+,69+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide?
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide has a molecular weight of 1201.43 g/mol, XLogP of 8.55, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide is sourced from PubChem (CID 10486498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).