(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol

C99H190O17 — CID 101344550

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol (PubChem CID 101344550) has the molecular formula C99H190O17 and a molecular weight of 1652.59 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol
• PubChem CID: 101344550
• Molecular Formula: C99H190O17
• Molecular Weight: 1652.59 g/mol
• Exact Mass: 1651.40
• IUPAC Name: (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol
• SMILES: CC1CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(COC3O[C@H](COCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)COCCC(C)CCC1)C2
• InChI: InChI=1S/C99H190O17/c1-70-25-15-27-72(3)31-19-35-78(9)54-58-109-66-89(67-113-98-96(106)95(105)93(103)91(116-98)68-110-69-114-99-97(107)94(104)92(102)90(64-101)115-99)112-60-56-81(12)40-24-44-85-50-52-87(62-85)83(14)42-22-38-77(8)48-47-76(7)37-21-41-82(13)86-51-49-84(61-86)43-23-39-79(10)53-57-108-65-88(63-100)111-59-55-80(11)36-20-32-73(4)28-16-26-71(2)30-18-34-75(6)46-45-74(5)33-17-29-70/h70-107H,15-69H2,1-14H3/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90-,91-,92-,93-,94+,95+,96-,97-,98?,99?/m1/s1
• InChIKey: FQRXRGFXKCAJAR-LDWXXERDSA-N
• XLogP: 20.97
• TPSA: 244.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1652.59
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol (CID 101344550) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol is CC1CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC2CCC(C2)C(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(COC3O[C@H](COCOC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)COCCC(C)CCC1)C2.

What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol?

The InChIKey is FQRXRGFXKCAJAR-LDWXXERDSA-N. The full InChI is InChI=1S/C99H190O17/c1-70-25-15-27-72(3)31-19-35-78(9)54-58-109-66-89(67-113-98-96(106)95(105)93(103)91(116-98)68-110-69-114-99-97(107)94(104)92(102)90(64-101)115-99)112-60-56-81(12)40-24-44-85-50-52-87(62-85)83(14)42-22-38-77(8)48-47-76(7)37-21-41-82(13)86-51-49-84(61-86)43-23-39-79(10)53-57-108-65-88(63-100)111-59-55-80(11)36-20-32-73(4)28-16-26-71(2)30-18-34-75(6)46-45-74(5)33-17-29-70/h70-107H,15-69H2,1-14H3/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90-,91-,92-,93-,94+,95+,96-,97-,98?,99?/m1/s1.

What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol?

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol has a molecular weight of 1652.59 g/mol, XLogP of 20.97, 10 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101344550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).