(1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one

C34H51NO10 — CID 88589625

IUPAC(1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one
SMILESCC1O[C@@H](O[C@H]2/C=C/C=C/C=C/C=C\C[C@@H](C)OC(=O)/C=C\C3O[C@@H]3CC(O)C[C@]3(O)CC(O)[C@@H](C)[C@H](C2)C3)C(O)C(N)[C@@H]1O
InChIInChI=1S/C34H51NO10/c1-20-11-9-7-5-4-6-8-10-12-25(44-33-32(40)30(35)31(39)22(3)43-33)15-23-17-34(41,19-26(37)21(23)2)18-24(36)16-28-27(45-28)13-14-29(38)42-20/h4-10,12-14,20-28,30-33,36-37,39-41H,11,15-19,35H2,1-3H3/b5-4+,8-6+,9-7-,12-10+,14-13-/t20-,21+,22?,23-,24?,25+,26?,27?,28-,30?,31-,32?,33+,34+/m1/s1
InChIKeyUWAWOHNGPSSOPA-YOMZTKQBSA-N
MW633.78 g/mol
LogP1.72
Rot. Bonds2

About (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one

(1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one (PubChem CID 88589625) has the molecular formula C34H51NO10 and a molecular weight of 633.78 g/mol. Its IUPAC name is (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one.

Molecular Properties

Compound Name(1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one
PubChem CID88589625
Molecular FormulaC34H51NO10
Molecular Weight633.78 g/mol
Exact Mass633.35
IUPAC Name(1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one
SMILESCC1O[C@@H](O[C@H]2/C=C/C=C/C=C/C=C\C[C@@H](C)OC(=O)/C=C\C3O[C@@H]3CC(O)C[C@]3(O)CC(O)[C@@H](C)[C@H](C2)C3)C(O)C(N)[C@@H]1O
InChIInChI=1S/C34H51NO10/c1-20-11-9-7-5-4-6-8-10-12-25(44-33-32(40)30(35)31(39)22(3)43-33)15-23-17-34(41,19-26(37)21(23)2)18-24(36)16-28-27(45-28)13-14-29(38)42-20/h4-10,12-14,20-28,30-33,36-37,39-41H,11,15-19,35H2,1-3H3/b5-4+,8-6+,9-7-,12-10+,14-13-/t20-,21+,22?,23-,24?,25+,26?,27?,28-,30?,31-,32?,33+,34+/m1/s1
InChIKeyUWAWOHNGPSSOPA-YOMZTKQBSA-N
XLogP1.72
TPSA184.46 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one?
The IUPAC name of (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one (CID 88589625) is (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one.
What is the SMILES notation for (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one?
The canonical SMILES for (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one is CC1O[C@@H](O[C@H]2/C=C/C=C/C=C/C=C\C[C@@H](C)OC(=O)/C=C\C3O[C@@H]3CC(O)C[C@]3(O)CC(O)[C@@H](C)[C@H](C2)C3)C(O)C(N)[C@@H]1O.
What is the InChIKey of (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one?
The InChIKey is UWAWOHNGPSSOPA-YOMZTKQBSA-N. The full InChI is InChI=1S/C34H51NO10/c1-20-11-9-7-5-4-6-8-10-12-25(44-33-32(40)30(35)31(39)22(3)43-33)15-23-17-34(41,19-26(37)21(23)2)18-24(36)16-28-27(45-28)13-14-29(38)42-20/h4-10,12-14,20-28,30-33,36-37,39-41H,11,15-19,35H2,1-3H3/b5-4+,8-6+,9-7-,12-10+,14-13-/t20-,21+,22?,23-,24?,25+,26?,27?,28-,30?,31-,32?,33+,34+/m1/s1.
What are the key properties of (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one?
(1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one has a molecular weight of 633.78 g/mol, XLogP of 1.72, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8E,12R,14E,16E,18E,20E,22R,24R,25S)-22-[(2R,5S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12,25-dimethyl-6,11-dioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaen-10-one is sourced from PubChem (CID 88589625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).