(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

C54H82ClNO15 — CID 155563773

About (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (PubChem CID 155563773) has the molecular formula C54H82ClNO15 and a molecular weight of 1020.69 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
• PubChem CID: 155563773
• Molecular Formula: C54H82ClNO15
• Molecular Weight: 1020.69 g/mol
• Exact Mass: 1019.54
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccccc3Cl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C54H82ClNO15/c1-25-16-21-54(49(65)56-31-13-11-10-12-30(31)55)23-22-52(8)29(36(54)26(25)2)14-15-34-51(7)19-18-35(50(5,6)33(51)17-20-53(34,52)9)69-48-45(71-47-42(63)40(61)38(59)28(4)67-47)43(64)44(32(24-57)68-48)70-46-41(62)39(60)37(58)27(3)66-46/h10-14,25-28,32-48,57-64H,15-24H2,1-9H3,(H,56,65)/t25-,26+,27+,28+,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1
• InChIKey: PKNLMALVINHBNI-UZAMWIRCSA-N
• XLogP: 4.82
• TPSA: 246.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.69
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide (CID 155563773) is (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide.

What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is C[C@H]1[C@H](C)CC[C@]2(C(=O)Nc3ccccc3Cl)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?

The InChIKey is PKNLMALVINHBNI-UZAMWIRCSA-N. The full InChI is InChI=1S/C54H82ClNO15/c1-25-16-21-54(49(65)56-31-13-11-10-12-30(31)55)23-22-52(8)29(36(54)26(25)2)14-15-34-51(7)19-18-35(50(5,6)33(51)17-20-53(34,52)9)69-48-45(71-47-42(63)40(61)38(59)28(4)67-47)43(64)44(32(24-57)68-48)70-46-41(62)39(60)37(58)27(3)66-46/h10-14,25-28,32-48,57-64H,15-24H2,1-9H3,(H,56,65)/t25-,26+,27+,28+,32-,33+,34-,35+,36+,37+,38+,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,51+,52-,53-,54+/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide?

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide has a molecular weight of 1020.69 g/mol, XLogP of 4.82, 9 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-N-(2-chlorophenyl)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxamide is sourced from PubChem (CID 155563773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).