(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 89368868) has the molecular formula C48H74O20 and a molecular weight of 971.10 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID	89368868
Molecular Formula	C48H74O20
Molecular Weight	971.10 g/mol
Exact Mass	970.48
IUPAC Name	(3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES	COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)C6O)C5O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@](C)(C=O)[C@@H]4CC[C@]3(C)[C@]1(C)CC2O
InChI	InChI=1S/C48H74O20/c1-43(2)14-15-48(42(61)62-7)22(16-43)21-8-9-26-44(3)12-11-28(45(4,20-50)25(44)10-13-46(26,5)47(21,6)17-27(48)52)65-41-37(68-40-33(57)31(55)30(54)24(18-49)64-40)35(34(58)36(67-41)38(59)60)66-39-32(56)29(53)23(51)19-63-39/h8,20,22-37,39-41,49,51-58H,9-19H2,1-7H3,(H,59,60)/t22?,23-,24?,25-,26?,27?,28+,29+,30+,31+,32?,33?,34+,35+,36?,37?,39+,40+,41-,44?,45-,46+,47-,48-/m1/s1
InChIKey	CVNDHHOCYQRFHA-SHYUUPJQSA-N
XLogP	-0.32
TPSA	318.12 Å²
H-Bond Donors	10
H-Bond Acceptors	19
Rotatable Bonds	10
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.10
LogP ≤ 5	-0.32
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'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 89368868) is (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is COC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)C6O)C5O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)[C@](C)(C=O)[C@@H]4CC[C@]3(C)[C@]1(C)CC2O.

What is the InChIKey of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is CVNDHHOCYQRFHA-SHYUUPJQSA-N. The full InChI is InChI=1S/C48H74O20/c1-43(2)14-15-48(42(61)62-7)22(16-43)21-8-9-26-44(3)12-11-28(45(4,20-50)25(44)10-13-46(26,5)47(21,6)17-27(48)52)65-41-37(68-40-33(57)31(55)30(54)24(18-49)64-40)35(34(58)36(67-41)38(59)60)66-39-32(56)29(53)23(51)19-63-39/h8,20,22-37,39-41,49,51-58H,9-19H2,1-7H3,(H,59,60)/t22?,23-,24?,25-,26?,27?,28+,29+,30+,31+,32?,33?,34+,35+,36?,37?,39+,40+,41-,44?,45-,46+,47-,48-/m1/s1.

What are the key properties of (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (3S,4S,6R)-6-[[(3S,4R,4aR,6aS,6bS,8aR)-4-formyl-8-hydroxy-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 89368868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).