CID 162936693

C73H78N2O12 — CID 162936693

IUPAC—
SMILESCOc1c2c3c4c(O)c(c5c6c4c1CCC6=CC1CCCC51)C(=O)CN1Cc4c(cccc4C1=O)CC#COC1C(O)C(COC(c4c[nH]c5cc6c7c(c45)CC4(CCC5(CCCC5)C4)CC4CC5CCCC5(O)CC74CC6)C=C2)OC(O3)C1(O)CO
InChIInChI=1S/C73H78N2O12/c1-83-64-46-15-14-40-26-39-9-5-12-44(39)57-55(40)58(46)60-63(79)59(57)52(77)33-75-32-50-38(8-4-13-45(50)67(75)80)10-7-25-84-66-62(78)54-34-85-53(17-16-47(64)65(60)87-68(86-54)73(66,82)37-76)49-31-74-51-27-41-18-22-71-36-72(81)21-6-11-42(72)28-43(71)29-70(30-48(56(49)51)61(41)71)24-23-69(35-70)19-2-3-20-69/h4,8,13,16-17,26-27,31,39,42-44,53-54,62,66,68,74,76,78-79,81-82H,2-3,5-6,9-12,14-15,18-24,28-30,32-37H2,1H3
InChIKeyJNPGSMJYSDPKSD-UHFFFAOYSA-N
MW1175.43 g/mol
LogP10.78
Rot. Bonds3

About CID 162936693

CID 162936693 (PubChem CID 162936693) has the molecular formula C73H78N2O12 and a molecular weight of 1175.43 g/mol.

Molecular Properties

Compound NameCID 162936693
PubChem CID162936693
Molecular FormulaC73H78N2O12
Molecular Weight1175.43 g/mol
Exact Mass1174.56
IUPAC Name—
SMILESCOc1c2c3c4c(O)c(c5c6c4c1CCC6=CC1CCCC51)C(=O)CN1Cc4c(cccc4C1=O)CC#COC1C(O)C(COC(c4c[nH]c5cc6c7c(c45)CC4(CCC5(CCCC5)C4)CC4CC5CCCC5(O)CC74CC6)C=C2)OC(O3)C1(O)CO
InChIInChI=1S/C73H78N2O12/c1-83-64-46-15-14-40-26-39-9-5-12-44(39)57-55(40)58(46)60-63(79)59(57)52(77)33-75-32-50-38(8-4-13-45(50)67(75)80)10-7-25-84-66-62(78)54-34-85-53(17-16-47(64)65(60)87-68(86-54)73(66,82)37-76)49-31-74-51-27-41-18-22-71-36-72(81)21-6-11-42(72)28-43(71)29-70(30-48(56(49)51)61(41)71)24-23-69(35-70)19-2-3-20-69/h4,8,13,16-17,26-27,31,39,42-44,53-54,62,66,68,74,76,78-79,81-82H,2-3,5-6,9-12,14-15,18-24,28-30,32-37H2,1H3
InChIKeyJNPGSMJYSDPKSD-UHFFFAOYSA-N
XLogP10.78
TPSA200.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.43
LogP ≤ 510.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162936693?
The IUPAC name of CID 162936693 (CID 162936693) is not available.
What is the SMILES notation for CID 162936693?
The canonical SMILES for CID 162936693 is COc1c2c3c4c(O)c(c5c6c4c1CCC6=CC1CCCC51)C(=O)CN1Cc4c(cccc4C1=O)CC#COC1C(O)C(COC(c4c[nH]c5cc6c7c(c45)CC4(CCC5(CCCC5)C4)CC4CC5CCCC5(O)CC74CC6)C=C2)OC(O3)C1(O)CO.
What is the InChIKey of CID 162936693?
The InChIKey is JNPGSMJYSDPKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78N2O12/c1-83-64-46-15-14-40-26-39-9-5-12-44(39)57-55(40)58(46)60-63(79)59(57)52(77)33-75-32-50-38(8-4-13-45(50)67(75)80)10-7-25-84-66-62(78)54-34-85-53(17-16-47(64)65(60)87-68(86-54)73(66,82)37-76)49-31-74-51-27-41-18-22-71-36-72(81)21-6-11-42(72)28-43(71)29-70(30-48(56(49)51)61(41)71)24-23-69(35-70)19-2-3-20-69/h4,8,13,16-17,26-27,31,39,42-44,53-54,62,66,68,74,76,78-79,81-82H,2-3,5-6,9-12,14-15,18-24,28-30,32-37H2,1H3.
What are the key properties of CID 162936693?
CID 162936693 has a molecular weight of 1175.43 g/mol, XLogP of 10.78, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162936693 is sourced from PubChem (CID 162936693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).