(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 88999650) has the molecular formula C52H80O19 and a molecular weight of 1009.19 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID	88999650
Molecular Formula	C52H80O19
Molecular Weight	1009.19 g/mol
Exact Mass	1008.53
IUPAC Name	(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES	C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)C2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O)C5O[C@@H]5OC(CO)[C@H](O)[C@@H](O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
InChI	InChI=1S/C52H80O19/c1-12-23(3)43(64)70-40-41(71-44(65)24(4)13-2)52(22-54)26(20-47(40,5)6)25-14-15-29-49(9)18-17-30(48(7,8)28(49)16-19-50(29,10)51(25,11)38(60)39(52)61)67-46-37(34(58)33(57)36(68-46)42(62)63)69-45-35(59)32(56)31(55)27(21-53)66-45/h12-14,26-41,45-46,53-61H,15-22H2,1-11H3,(H,62,63)/b23-12-,24-13-/t26?,27?,28?,29?,30-,31-,32+,33-,34+,35?,36?,37?,38-,39+,40-,41-,45-,46+,49-,50+,51-,52?/m0/s1
InChIKey	JILWJRAFMLXEAL-ZKNZPTCOSA-N
XLogP	1.80
TPSA	308.89 Å²
H-Bond Donors	10
H-Bond Acceptors	18
Rotatable Bonds	11
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.19
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 88999650) is (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)C2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O)C5O[C@@H]5OC(CO)[C@H](O)[C@@H](O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O.

What is the InChIKey of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is JILWJRAFMLXEAL-ZKNZPTCOSA-N. The full InChI is InChI=1S/C52H80O19/c1-12-23(3)43(64)70-40-41(71-44(65)24(4)13-2)52(22-54)26(20-47(40,5)6)25-14-15-29-49(9)18-17-30(48(7,8)28(49)16-19-50(29,10)51(25,11)38(60)39(52)61)67-46-37(34(58)33(57)36(68-46)42(62)63)69-45-35(59)32(56)31(55)27(21-53)66-45/h12-14,26-41,45-46,53-61H,15-22H2,1-11H3,(H,62,63)/b23-12-,24-13-/t26?,27?,28?,29?,30-,31-,32+,33-,34+,35?,36?,37?,38-,39+,40-,41-,45-,46+,49-,50+,51-,52?/m0/s1.

What are the key properties of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,9R,10R,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 88999650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).