5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol

C44H77NO8 — CID 163063065

IUPAC5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
SMILESCC(CC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC21C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO
InChIInChI=1S/C44H77NO8/c1-23(19-24(2)34(48)35(49)29(47)21-53-38-33(45)36(50)37(51)44(38,52)22-46)27-13-16-40(7)28(27)14-17-42(9)31(40)11-12-32-41(8)20-25(3)26(4)39(5,6)30(41)15-18-43(32,42)10/h11-12,23-38,46-52H,13-22,45H2,1-10H3
InChIKeyICVMHEYNHYJMDK-UHFFFAOYSA-N
MW748.10 g/mol
LogP4.66
Rot. Bonds10

About 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol

5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol (PubChem CID 163063065) has the molecular formula C44H77NO8 and a molecular weight of 748.10 g/mol. Its IUPAC name is 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol.

Molecular Properties

Compound Name5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
PubChem CID163063065
Molecular FormulaC44H77NO8
Molecular Weight748.10 g/mol
Exact Mass747.56
IUPAC Name5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol
SMILESCC(CC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC21C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO
InChIInChI=1S/C44H77NO8/c1-23(19-24(2)34(48)35(49)29(47)21-53-38-33(45)36(50)37(51)44(38,52)22-46)27-13-16-40(7)28(27)14-17-42(9)31(40)11-12-32-41(8)20-25(3)26(4)39(5,6)30(41)15-18-43(32,42)10/h11-12,23-38,46-52H,13-22,45H2,1-10H3
InChIKeyICVMHEYNHYJMDK-UHFFFAOYSA-N
XLogP4.66
TPSA176.86 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.10
LogP ≤ 54.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol with MolForge

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Related Compounds

7-[(5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-[(1S,2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-2-(hydroxymethyl)cyclopentyl]oxyoctane-2,3,4,5-tetrol
CID 42608315
(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
CID 163100831
7-[(3R,5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4-triol
CID 177394569
(2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4,6-pentol
CID 163040989
8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,9,10,12,12a,14a-dodecahydropicene-3,9-diol
CID 162989738
2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
CID 73157294
(2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
CID 101209711
(2S,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
CID 163038770
[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate
CID 162980794
[2-[(7R)-7-[(3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-2,3,4,5-tetraacetyloxyoctoxy]-3-acetamido-4,5,6-triacetyloxy-1-hydroxycyclohexyl]methyl acetate
CID 101274328
(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
CID 162873920
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydro-1H-picene-4a-carboxylate
CID 75068913

Frequently Asked Questions

What is the IUPAC name of 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol?
The IUPAC name of 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol (CID 163063065) is 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol.
What is the SMILES notation for 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol?
The canonical SMILES for 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol is CC(CC(C)C1CCC2(C)C1CCC1(C)C2C=CC2C3(C)CC(C)C(C)C(C)(C)C3CCC21C)C(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO.
What is the InChIKey of 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol?
The InChIKey is ICVMHEYNHYJMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77NO8/c1-23(19-24(2)34(48)35(49)29(47)21-53-38-33(45)36(50)37(51)44(38,52)22-46)27-13-16-40(7)28(27)14-17-42(9)31(40)11-12-32-41(8)20-25(3)26(4)39(5,6)30(41)15-18-43(32,42)10/h11-12,23-38,46-52H,13-22,45H2,1-10H3.
What are the key properties of 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol?
5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol has a molecular weight of 748.10 g/mol, XLogP of 4.66, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(5a,5b,8,8,9,10,11a,13b-octamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,13a-tetradecahydrocyclopenta[a]chrysen-3-yl)-2,3,4-trihydroxy-5-methyloctoxy]-4-amino-1-(hydroxymethyl)cyclopentane-1,2,3-triol is sourced from PubChem (CID 163063065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).