2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine

C73H135N3O22 — CID 6443998

About 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine

2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine (PubChem CID 6443998) has the molecular formula C73H135N3O22 and a molecular weight of 1406.88 g/mol. Its IUPAC name is 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine.

Molecular Properties

• Compound Name: 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine
• PubChem CID: 6443998
• Molecular Formula: C73H135N3O22
• Molecular Weight: 1406.88 g/mol
• Exact Mass: 1405.95
• IUPAC Name: 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine
• SMILES: CC1=C(O)C(C)C/C=C(/O)CC(O)C(C)C(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(C)=C(O)C(C)CC(C)C(O)C(C)CCCCC(O)C(C)C(O)CCCCCC(=O)OC(C(C)CCCCCCN=C(N)N)C(C)C(O)CC(O)CC(O)C(C)C(O)C(C)C(O)C=C(O)CC1
• InChI: InChI=1S/C73H135N3O22/c1-39-22-19-20-25-55(82)46(8)54(81)24-17-15-18-26-62(87)98-71(42(4)23-16-13-14-21-31-76-73(74)75)50(12)59(86)37-53(80)36-58(85)48(10)66(91)47(9)56(83)34-51(78)29-27-40(2)63(88)41(3)28-30-52(79)35-57(84)49(11)67(92)60(33-45(7)65(90)44(6)32-43(5)64(39)89)96-72-70(95)69(94)68(93)61(38-77)97-72/h30,34,39,41-44,46-50,53-61,64,66-72,77-86,88-95H,13-29,31-33,35-38H2,1-12H3,(H4,74,75,76)/b51-34?,52-30+,63-40?,65-45?/t39?,41?,42?,43?,44?,46?,47?,48?,49?,50?,53?,54?,55?,56?,57?,58?,59?,60?,61-,64?,66?,67?,68-,69+,70+,71?,72+/m1/s1
• InChIKey: REVXXNFNSJENNN-ZHNGWPLBSA-N
• XLogP: 6.47
• TPSA: 473.30 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1406.88
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine?

The IUPAC name of 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine (CID 6443998) is 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine.

What is the SMILES notation for 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine?

The canonical SMILES for 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine is CC1=C(O)C(C)C/C=C(/O)CC(O)C(C)C(O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(C)=C(O)C(C)CC(C)C(O)C(C)CCCCC(O)C(C)C(O)CCCCCC(=O)OC(C(C)CCCCCCN=C(N)N)C(C)C(O)CC(O)CC(O)C(C)C(O)C(C)C(O)C=C(O)CC1.

What is the InChIKey of 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine?

The InChIKey is REVXXNFNSJENNN-ZHNGWPLBSA-N. The full InChI is InChI=1S/C73H135N3O22/c1-39-22-19-20-25-55(82)46(8)54(81)24-17-15-18-26-62(87)98-71(42(4)23-16-13-14-21-31-76-73(74)75)50(12)59(86)37-53(80)36-58(85)48(10)66(91)47(9)56(83)34-51(78)29-27-40(2)63(88)41(3)28-30-52(79)35-57(84)49(11)67(92)60(33-45(7)65(90)44(6)32-43(5)64(39)89)96-72-70(95)69(94)68(93)61(38-77)97-72/h30,34,39,41-44,46-50,53-61,64,66-72,77-86,88-95H,13-29,31-33,35-38H2,1-12H3,(H4,74,75,76)/b51-34?,52-30+,63-40?,65-45?/t39?,41?,42?,43?,44?,46?,47?,48?,49?,50?,53?,54?,55?,56?,57?,58?,59?,60?,61-,64?,66?,67?,68-,69+,70+,71?,72+/m1/s1.

What are the key properties of 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine?

2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine has a molecular weight of 1406.88 g/mol, XLogP of 6.47, 11 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(21E)-4,6,8,10,12,14,18,22,24,26,30,34,40,42-tetradecahydroxy-3,9,11,17,19,25,29,31,33,35,41-undecamethyl-48-oxo-27-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-yl]octyl]guanidine is sourced from PubChem (CID 6443998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).