[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C75H121NO19 — CID 162465088

About [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 162465088) has the molecular formula C75H121NO19 and a molecular weight of 1340.78 g/mol. Its IUPAC name is [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 162465088
• Molecular Formula: C75H121NO19
• Molecular Weight: 1340.78 g/mol
• Exact Mass: 1339.85
• IUPAC Name: [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC(C)CCC[C@@H](C)C1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)N[C@H]5C(CO)O[C@@H](OC(=O)[C@]67CCC(C)(C)CC6C6=CCC8C9(C)CC[C@H](O)[C@](C)(C=O)[C@@H]9CC[C@]8(C)[C@]6(C)C[C@@H]7O)C(O[C@@H]6OC(C)[C@H](O[C@@H]7OC[C@@H](O)C(O)C7O)C(O)C6O)C5O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C75H121NO19/c1-38(2)14-13-15-39(3)44-18-19-45-43-17-16-41-32-42(22-26-69(41,7)46(43)23-27-70(44,45)8)91-67(88)76-55-50(35-77)92-65(62(57(55)83)94-64-60(86)58(84)61(40(4)90-64)93-63-59(85)56(82)49(79)36-89-63)95-66(87)75-31-30-68(5,6)33-48(75)47-20-21-52-71(9)28-25-53(80)72(10,37-78)51(71)24-29-73(52,11)74(47,12)34-54(75)81/h20,37-46,48-65,77,79-86H,13-19,21-36H2,1-12H3,(H,76,88)/t39-,40?,41+,42+,43-,44?,45+,46?,48?,49-,50?,51-,52?,53+,54+,55+,56?,57?,58?,59?,60?,61+,62?,63+,64+,65+,69?,70?,71?,72-,73+,74-,75-/m1/s1
• InChIKey: QNGFUJUUHPCXPP-QHGNHTIJSA-N
• XLogP: 8.18
• TPSA: 309.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1340.78
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 162465088) is [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(C)CCC[C@@H](C)C1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)N[C@H]5C(CO)O[C@@H](OC(=O)[C@]67CCC(C)(C)CC6C6=CCC8C9(C)CC[C@H](O)[C@](C)(C=O)[C@@H]9CC[C@]8(C)[C@]6(C)C[C@@H]7O)C(O[C@@H]6OC(C)[C@H](O[C@@H]7OC[C@@H](O)C(O)C7O)C(O)C6O)C5O)CCC4(C)C3CCC12C.

What is the InChIKey of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is QNGFUJUUHPCXPP-QHGNHTIJSA-N. The full InChI is InChI=1S/C75H121NO19/c1-38(2)14-13-15-39(3)44-18-19-45-43-17-16-41-32-42(22-26-69(41,7)46(43)23-27-70(44,45)8)91-67(88)76-55-50(35-77)92-65(62(57(55)83)94-64-60(86)58(84)61(40(4)90-64)93-63-59(85)56(82)49(79)36-89-63)95-66(87)75-31-30-68(5,6)33-48(75)47-20-21-52-71(9)28-25-53(80)72(10,37-78)51(71)24-29-73(52,11)74(47,12)34-54(75)81/h20,37-46,48-65,77,79-86H,13-19,21-36H2,1-12H3,(H,76,88)/t39-,40?,41+,42+,43-,44?,45+,46?,48?,49-,50?,51-,52?,53+,54+,55+,56?,57?,58?,59?,60?,61+,62?,63+,64+,65+,69?,70?,71?,72-,73+,74-,75-/m1/s1.

What are the key properties of [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 1340.78 g/mol, XLogP of 8.18, 15 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-3-[(2S,5R)-3,4-dihydroxy-6-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-[[(3S,5S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aS,6bS,8aR,9R,10S)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 162465088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).