CID 162833516

C76H102N2O13 — CID 162833516

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@]6(CCCO)COC[C@H]7C[C@]89C[C@@]5(NN[C@H]8C[C@@]5(CC8(CCCC8)[C@H]8CCC[C@H]%10CCC[C@]%10%11CC[C@@]85C%11)C9)[C@H]76)[C@]5(CCC[C@@]6(CCC7(CCCC7)C6)C5)O4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C76H102N2O13/c1-43-56(44(2)81)60(83)57-48(59(43)82)29-45(64(86)87)30-52(57)89-65-61(84)63(85)76(55(34-80)90-65)32-51-58-49(14-15-50(58)74(91-76)23-9-18-67(37-74)25-24-66(36-67)16-3-4-17-66)72(22-10-28-79)42-88-35-46-31-70-39-71(33-54(70)77-78-75(51,41-70)62(46)72)38-69(19-5-6-20-69)53-13-7-11-47-12-8-21-68(47)26-27-73(53,71)40-68/h14,29-30,46-47,51,53-55,61-63,65,77-80,82-85H,3-13,15-28,31-42H2,1-2H3,(H,86,87)/t46-,47+,51-,53-,54+,55-,61-,62-,63-,65-,67+,68-,70+,71-,72-,73-,74-,75+,76-/m1/s1
InChIKeyKSTTYCPZMCMWAJ-ZPMCQMLMSA-N
MW1251.65 g/mol
LogP12.26
Rot. Bonds8

About CID 162833516

CID 162833516 (PubChem CID 162833516) has the molecular formula C76H102N2O13 and a molecular weight of 1251.65 g/mol.

Molecular Properties

Compound NameCID 162833516
PubChem CID162833516
Molecular FormulaC76H102N2O13
Molecular Weight1251.65 g/mol
Exact Mass1250.74
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@]6(CCCO)COC[C@H]7C[C@]89C[C@@]5(NN[C@H]8C[C@@]5(CC8(CCCC8)[C@H]8CCC[C@H]%10CCC[C@]%10%11CC[C@@]85C%11)C9)[C@H]76)[C@]5(CCC[C@@]6(CCC7(CCCC7)C6)C5)O4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C76H102N2O13/c1-43-56(44(2)81)60(83)57-48(59(43)82)29-45(64(86)87)30-52(57)89-65-61(84)63(85)76(55(34-80)90-65)32-51-58-49(14-15-50(58)74(91-76)23-9-18-67(37-74)25-24-66(36-67)16-3-4-17-66)72(22-10-28-79)42-88-35-46-31-70-39-71(33-54(70)77-78-75(51,41-70)62(46)72)38-69(19-5-6-20-69)53-13-7-11-47-12-8-21-68(47)26-27-73(53,71)40-68/h14,29-30,46-47,51,53-55,61-63,65,77-80,82-85H,3-13,15-28,31-42H2,1-2H3,(H,86,87)/t46-,47+,51-,53-,54+,55-,61-,62-,63-,65-,67+,68-,70+,71-,72-,73-,74-,75+,76-/m1/s1
InChIKeyKSTTYCPZMCMWAJ-ZPMCQMLMSA-N
XLogP12.26
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001251.65
LogP ≤ 512.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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 162833516?
The IUPAC name of CID 162833516 (CID 162833516) is not available.
What is the SMILES notation for CID 162833516?
The canonical SMILES for CID 162833516 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@]6(CCCO)COC[C@H]7C[C@]89C[C@@]5(NN[C@H]8C[C@@]5(CC8(CCCC8)[C@H]8CCC[C@H]%10CCC[C@]%10%11CC[C@@]85C%11)C9)[C@H]76)[C@]5(CCC[C@@]6(CCC7(CCCC7)C6)C5)O4)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 162833516?
The InChIKey is KSTTYCPZMCMWAJ-ZPMCQMLMSA-N. The full InChI is InChI=1S/C76H102N2O13/c1-43-56(44(2)81)60(83)57-48(59(43)82)29-45(64(86)87)30-52(57)89-65-61(84)63(85)76(55(34-80)90-65)32-51-58-49(14-15-50(58)74(91-76)23-9-18-67(37-74)25-24-66(36-67)16-3-4-17-66)72(22-10-28-79)42-88-35-46-31-70-39-71(33-54(70)77-78-75(51,41-70)62(46)72)38-69(19-5-6-20-69)53-13-7-11-47-12-8-21-68(47)26-27-73(53,71)40-68/h14,29-30,46-47,51,53-55,61-63,65,77-80,82-85H,3-13,15-28,31-42H2,1-2H3,(H,86,87)/t46-,47+,51-,53-,54+,55-,61-,62-,63-,65-,67+,68-,70+,71-,72-,73-,74-,75+,76-/m1/s1.
What are the key properties of CID 162833516?
CID 162833516 has a molecular weight of 1251.65 g/mol, XLogP of 12.26, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162833516 is sourced from PubChem (CID 162833516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).