[5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 169041217) has the molecular formula C53H88N2O18 and a molecular weight of 1041.28 g/mol. Its IUPAC name is [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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	[5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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	169041217
Molecular Formula	C53H88N2O18
Molecular Weight	1041.28 g/mol
Exact Mass	1040.60
IUPAC Name	[5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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	CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC(CO)C(NC(=O)CCCCCN)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI	InChI=1S/C53H88N2O18/c1-26-42(71-44-40(65)37(62)29(58)24-68-44)39(64)41(66)45(69-26)72-43-38(63)36(55-35(61)11-9-8-10-20-54)30(23-56)70-46(43)73-47(67)53-19-18-48(2,3)21-28(53)27-12-13-32-49(4)16-15-33(59)50(5,25-57)31(49)14-17-51(32,6)52(27,7)22-34(53)60/h12,26,28-34,36-46,56-60,62-66H,8-11,13-25,54H2,1-7H3,(H,55,61)/t26?,28?,29?,30?,31?,32?,33-,34+,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,49-,50-,51+,52+,53+/m0/s1
InChIKey	CASSLLVUIPOBHN-ZWQHINCYSA-N
XLogP	0.39
TPSA	329.87 Å²
H-Bond Donors	12
H-Bond Acceptors	19
Rotatable Bonds	14
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.28
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 169041217) is [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)CC[C@H](O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC(CO)C(NC(=O)CCCCCN)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O.

What is the InChIKey of [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 CASSLLVUIPOBHN-ZWQHINCYSA-N. The full InChI is InChI=1S/C53H88N2O18/c1-26-42(71-44-40(65)37(62)29(58)24-68-44)39(64)41(66)45(69-26)72-43-38(63)36(55-35(61)11-9-8-10-20-54)30(23-56)70-46(43)73-47(67)53-19-18-48(2,3)21-28(53)27-12-13-32-49(4)16-15-33(59)50(5,25-57)31(49)14-17-51(32,6)52(27,7)22-34(53)60/h12,26,28-34,36-46,56-60,62-66H,8-11,13-25,54H2,1-7H3,(H,55,61)/t26?,28?,29?,30?,31?,32?,33-,34+,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,49-,50-,51+,52+,53+/m0/s1.

What are the key properties of [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

Where does this data come from?

All data for [5-(6-aminohexanoylamino)-3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,9R,10S,12aR)-5,10-dihydroxy-9-(hydroxymethyl)-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 169041217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).