CID 163033387

C49H62N2O13 — CID 163033387

IUPAC—
SMILESCC1=C(C(=C2C(=CC(=CC2=C1O)C(=O)O)OC3C(C(C4(CC5C6=C(CC=C6C7(COCC8C7C59CC1(C8)CCCC1NN9)CCCO)C1(O4)CCCCC1)C(O3)CO)O)O)O)C(=O)C
InChIInChI=1S/C49H62N2O13/c1-24-35(25(2)54)39(56)36-28(38(24)55)16-26(43(59)60)17-32(36)62-44-40(57)42(58)49(34(20-53)63-44)19-31-37-29(9-10-30(37)47(64-49)13-4-3-5-14-47)46(12-7-15-52)23-61-21-27-18-45-11-6-8-33(45)50-51-48(31,22-45)41(27)46/h9,16-17,27,31,33-34,40-42,44,50-53,55-58H,3-8,10-15,18-23H2,1-2H3,(H,59,60)
InChIKeyYLDVUGUCWSWVSS-UHFFFAOYSA-N
MW887.00 g/mol
LogP0.30
Rot. Bonds8

About CID 163033387

CID 163033387 (PubChem CID 163033387) has the molecular formula C49H62N2O13 and a molecular weight of 887.00 g/mol.

Molecular Properties

Compound NameCID 163033387
PubChem CID163033387
Molecular FormulaC49H62N2O13
Molecular Weight887.00 g/mol
Exact Mass886.43
IUPAC Name—
SMILESCC1=C(C(=C2C(=CC(=CC2=C1O)C(=O)O)OC3C(C(C4(CC5C6=C(CC=C6C7(COCC8C7C59CC1(C8)CCCC1NN9)CCCO)C1(O4)CCCCC1)C(O3)CO)O)O)O)C(=O)C
InChIInChI=1S/C49H62N2O13/c1-24-35(25(2)54)39(56)36-28(38(24)55)16-26(43(59)60)17-32(36)62-44-40(57)42(58)49(34(20-53)63-44)19-31-37-29(9-10-30(37)47(64-49)13-4-3-5-14-47)46(12-7-15-52)23-61-21-27-18-45-11-6-8-33(45)50-51-48(31,22-45)41(27)46/h9,16-17,27,31,33-34,40-42,44,50-53,55-58H,3-8,10-15,18-23H2,1-2H3,(H,59,60)
InChIKeyYLDVUGUCWSWVSS-UHFFFAOYSA-N
XLogP0.30
TPSA237.00 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms64
Complexity1940

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.00
LogP ≤ 50.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163033387?
The IUPAC name of CID 163033387 (CID 163033387) is not available.
What is the SMILES notation for CID 163033387?
The canonical SMILES for CID 163033387 is CC1=C(C(=C2C(=CC(=CC2=C1O)C(=O)O)OC3C(C(C4(CC5C6=C(CC=C6C7(COCC8C7C59CC1(C8)CCCC1NN9)CCCO)C1(O4)CCCCC1)C(O3)CO)O)O)O)C(=O)C.
What is the InChIKey of CID 163033387?
The InChIKey is YLDVUGUCWSWVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N2O13/c1-24-35(25(2)54)39(56)36-28(38(24)55)16-26(43(59)60)17-32(36)62-44-40(57)42(58)49(34(20-53)63-44)19-31-37-29(9-10-30(37)47(64-49)13-4-3-5-14-47)46(12-7-15-52)23-61-21-27-18-45-11-6-8-33(45)50-51-48(31,22-45)41(27)46/h9,16-17,27,31,33-34,40-42,44,50-53,55-58H,3-8,10-15,18-23H2,1-2H3,(H,59,60).
What are the key properties of CID 163033387?
CID 163033387 has a molecular weight of 887.00 g/mol, XLogP of 0.30, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163033387 is sourced from PubChem (CID 163033387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).