6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[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 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 85118903) has the molecular formula C66H96O27 and a molecular weight of 1321.47 g/mol. Its IUPAC name is 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID	85118903
Molecular Formula	C66H96O27
Molecular Weight	1321.47 g/mol
Exact Mass	1320.61
IUPAC Name	6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES	CC(=O)OC1C(OC(=O)C=Cc2ccccc2)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C
InChI	InChI=1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82)
InChIKey	WMDYPPZNMOEMLX-UHFFFAOYSA-N
XLogP	0.52
TPSA	412.57 Å²
H-Bond Donors	12
H-Bond Acceptors	26
Rotatable Bonds	16
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.47
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[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 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 85118903) is 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC(=O)OC1C(OC(=O)C=Cc2ccccc2)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C.

What is the InChIKey of 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is WMDYPPZNMOEMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82).

What are the key properties of 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

Where does this data come from?

All data for 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(3-phenylprop-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 85118903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).