methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C78H98N6O19 — CID 155539895

About methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 155539895) has the molecular formula C78H98N6O19 and a molecular weight of 1423.66 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
• PubChem CID: 155539895
• Molecular Formula: C78H98N6O19
• Molecular Weight: 1423.66 g/mol
• Exact Mass: 1422.69
• IUPAC Name: methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
• SMILES: COC(=O)[C@@H](Cc1c[nH]c2ccccc12)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](Cc8c[nH]c9ccccc89)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](Cc3c[nH]c4ccccc34)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C78H98N6O19/c1-73(2)54-23-26-78(7)64(53(85)34-45-46-35-75(4,28-27-74(46,3)29-30-77(45,78)6)72(96)84-52(69(95)99-10)33-41-38-81-49-22-16-13-19-44(41)49)76(54,5)25-24-55(73)100-71-63(59(89)58(88)62(102-71)66(92)83-51(68(94)98-9)32-40-37-80-48-21-15-12-18-43(40)48)103-70-60(90)56(86)57(87)61(101-70)65(91)82-50(67(93)97-8)31-39-36-79-47-20-14-11-17-42(39)47/h11-22,34,36-38,46,50-52,54-64,70-71,79-81,86-90H,23-33,35H2,1-10H3,(H,82,91)(H,83,92)(H,84,96)/t46-,50+,51+,52+,54-,55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,70-,71-,74+,75-,76-,77+,78+/m0/s1
• InChIKey: NHJKKPMLECYOAS-WMFIYGKPSA-N
• XLogP: 6.14
• TPSA: 368.71 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.66
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

The IUPAC name of methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 155539895) is methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)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](Cc8c[nH]c9ccccc89)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](Cc3c[nH]c4ccccc34)C(=O)OC)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

The InChIKey is NHJKKPMLECYOAS-WMFIYGKPSA-N. The full InChI is InChI=1S/C78H98N6O19/c1-73(2)54-23-26-78(7)64(53(85)34-45-46-35-75(4,28-27-74(46,3)29-30-77(45,78)6)72(96)84-52(69(95)99-10)33-41-38-81-49-22-16-13-19-44(41)49)76(54,5)25-24-55(73)100-71-63(59(89)58(88)62(102-71)66(92)83-51(68(94)98-9)32-40-37-80-48-21-15-12-18-43(40)48)103-70-60(90)56(86)57(87)61(101-70)65(91)82-50(67(93)97-8)31-39-36-79-47-20-14-11-17-42(39)47/h11-22,34,36-38,46,50-52,54-64,70-71,79-81,86-90H,23-33,35H2,1-10H3,(H,82,91)(H,83,92)(H,84,96)/t46-,50+,51+,52+,54-,55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,70-,71-,74+,75-,76-,77+,78+/m0/s1.

What are the key properties of methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?

methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 1423.66 g/mol, XLogP of 6.14, 19 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-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]-4,5-dihydroxy-6-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 155539895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).