(2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid

C72H77N5O21 — CID 11115902

IUPAC(2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
SMILESCC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C72H77N5O21/c1-67(2)46-18-21-72(7)56(45(78)31-43-44-32-69(4,66(88)89)23-22-68(44,3)24-25-71(43,72)6)70(46,5)20-19-47(67)90-64-55(51(94-62(86)41-16-11-29-76-36-41)49(52(96-64)57(79)80)92-60(84)39-14-9-27-74-34-39)98-65-54(95-63(87)42-17-12-30-77-37-42)50(93-61(85)40-15-10-28-75-35-40)48(53(97-65)58(81)82)91-59(83)38-13-8-26-73-33-38/h8-17,26-31,33-37,44,46-56,64-65H,18-25,32H2,1-7H3,(H,79,80)(H,81,82)(H,88,89)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,64-,65-,68+,69-,70-,71+,72+/m0/s1
InChIKeyISAJAYOGCVKUKT-SLZBXOTFSA-N
MW1348.42 g/mol
LogP8.54
Rot. Bonds17

About (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid (PubChem CID 11115902) has the molecular formula C72H77N5O21 and a molecular weight of 1348.42 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
PubChem CID11115902
Molecular FormulaC72H77N5O21
Molecular Weight1348.42 g/mol
Exact Mass1347.51
IUPAC Name(2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
SMILESCC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C72H77N5O21/c1-67(2)46-18-21-72(7)56(45(78)31-43-44-32-69(4,66(88)89)23-22-68(44,3)24-25-71(43,72)6)70(46,5)20-19-47(67)90-64-55(51(94-62(86)41-16-11-29-76-36-41)49(52(96-64)57(79)80)92-60(84)39-14-9-27-74-34-39)98-65-54(95-63(87)42-17-12-30-77-37-42)50(93-61(85)40-15-10-28-75-35-40)48(53(97-65)58(81)82)91-59(83)38-13-8-26-73-33-38/h8-17,26-31,33-37,44,46-56,64-65H,18-25,32H2,1-7H3,(H,79,80)(H,81,82)(H,88,89)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,64-,65-,68+,69-,70-,71+,72+/m0/s1
InChIKeyISAJAYOGCVKUKT-SLZBXOTFSA-N
XLogP8.54
TPSA361.84 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.42
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aS,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 12889124
(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
(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
diazanium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25029716
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-benzoyloxy-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-carboxylic acid
CID 44568442
CID 24838407
CID 24838407
(2S,3S,4S,5R,6S)-5-[(2S,3R,4S,5S,6S)-2-[[(3R,4aR,6aS,6bR,8aS,11S,12aR,14aS,14bR)-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-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 163033190
(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
6-[[(3S,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-dihydroxyoxane-2-carboxylic acid
CID 162817961
[5-[2-[[4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(phenylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-diacetyloxy-6-(phenylcarbamoyl)oxan-3-yl]oxy-2,3-diacetyloxy-6-(phenylcarbamoyl)oxan-4-yl] acetate
CID 3079617

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid (CID 11115902) is (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid is CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3cccnc3)[C@H]2OC(=O)c2cccnc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
The InChIKey is ISAJAYOGCVKUKT-SLZBXOTFSA-N. The full InChI is InChI=1S/C72H77N5O21/c1-67(2)46-18-21-72(7)56(45(78)31-43-44-32-69(4,66(88)89)23-22-68(44,3)24-25-71(43,72)6)70(46,5)20-19-47(67)90-64-55(51(94-62(86)41-16-11-29-76-36-41)49(52(96-64)57(79)80)92-60(84)39-14-9-27-74-34-39)98-65-54(95-63(87)42-17-12-30-77-37-42)50(93-61(85)40-15-10-28-75-35-40)48(53(97-65)58(81)82)91-59(83)38-13-8-26-73-33-38/h8-17,26-31,33-37,44,46-56,64-65H,18-25,32H2,1-7H3,(H,79,80)(H,81,82)(H,88,89)/t44-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56+,64-,65-,68+,69-,70-,71+,72+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid has a molecular weight of 1348.42 g/mol, XLogP of 8.54, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-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]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(pyridine-3-carbonyloxy)oxan-2-yl]oxy-3,4-bis(pyridine-3-carbonyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 11115902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).