dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate

C63H95N3O25 — CID 3074465

IUPACdimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC
InChIInChI=1S/C63H95N3O25/c1-58(2)36-20-23-63(7)49(35(67)28-30-31-29-60(4,25-24-59(31,3)26-27-62(30,63)6)57(81)66-34(54(80)87-13)16-19-40(70)84-10)61(36,5)22-21-37(58)88-56-48(44(74)43(73)47(90-56)51(77)65-33(53(79)86-12)15-18-39(69)83-9)91-55-45(75)41(71)42(72)46(89-55)50(76)64-32(52(78)85-11)14-17-38(68)82-8/h28,31-34,36-37,41-49,55-56,71-75H,14-27,29H2,1-13H3,(H,64,76)(H,65,77)(H,66,81)/t31-,32-,33-,34-,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,55-,56-,59+,60-,61-,62+,63+/m0/s1
InChIKeyFIUAWIPUZBNQLS-CJBIJOACSA-N
MW1294.45 g/mol
LogP0.82
Rot. Bonds22

About dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate

dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate (PubChem CID 3074465) has the molecular formula C63H95N3O25 and a molecular weight of 1294.45 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate
PubChem CID3074465
Molecular FormulaC63H95N3O25
Molecular Weight1294.45 g/mol
Exact Mass1293.63
IUPAC Namedimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC
InChIInChI=1S/C63H95N3O25/c1-58(2)36-20-23-63(7)49(35(67)28-30-31-29-60(4,25-24-59(31,3)26-27-62(30,63)6)57(81)66-34(54(80)87-13)16-19-40(70)84-10)61(36,5)22-21-37(58)88-56-48(44(74)43(73)47(90-56)51(77)65-33(53(79)86-12)15-18-39(69)83-9)91-55-45(75)41(71)42(72)46(89-55)50(76)64-32(52(78)85-11)14-17-38(68)82-8/h28,31-34,36-37,41-49,55-56,71-75H,14-27,29H2,1-13H3,(H,64,76)(H,65,77)(H,66,81)/t31-,32-,33-,34-,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,55-,56-,59+,60-,61-,62+,63+/m0/s1
InChIKeyFIUAWIPUZBNQLS-CJBIJOACSA-N
XLogP0.82
TPSA400.24 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.45
LogP ≤ 50.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate (CID 3074465) is dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3CC[C@]4(C)[C@H]5C(=O)C=C6[C@@H]7C[C@@](C)(C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)CC[C@]7(C)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate?
The InChIKey is FIUAWIPUZBNQLS-CJBIJOACSA-N. The full InChI is InChI=1S/C63H95N3O25/c1-58(2)36-20-23-63(7)49(35(67)28-30-31-29-60(4,25-24-59(31,3)26-27-62(30,63)6)57(81)66-34(54(80)87-13)16-19-40(70)84-10)61(36,5)22-21-37(58)88-56-48(44(74)43(73)47(90-56)51(77)65-33(53(79)86-12)15-18-39(69)83-9)91-55-45(75)41(71)42(72)46(89-55)50(76)64-32(52(78)85-11)14-17-38(68)82-8/h28,31-34,36-37,41-49,55-56,71-75H,14-27,29H2,1-13H3,(H,64,76)(H,65,77)(H,66,81)/t31-,32-,33-,34-,36-,37-,41-,42-,43-,44-,45+,46-,47-,48+,49+,55-,56-,59+,60-,61-,62+,63+/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate?
dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate has a molecular weight of 1294.45 g/mol, XLogP of 0.82, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-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-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]carbamoyl]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 3074465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).