CID 101438824

C78H12O24 — CID 101438824

IUPAC—
SMILESO=C(O)C1(C(=O)O)C23c4c5c6c7c8c4-c4c2c2c9c%10c4C4%11c%12c-%10c%10c%13c%14c%12-c%12c(c-7c7c%15c%12C%14%12C(C(=O)O)(C(=O)O)C%12%14c%12c%16c%17c%18c(c%12-%15)C7%12C(C(=O)O)(C(=O)O)C6%12c6c-5c5c7c(c6-%18)C%176C(C(=O)O)(C(=O)O)C6%12c6c-7c(c-2c2c6-c6c%12c-%16c%14c-%13c6C%106C(C(=O)O)(C(=O)O)C926)C513)C84C%11(C(=O)O)C(=O)O
InChIInChI=1S/C78H12O24/c79-49(80)73(50(81)82)61-25-1-2-27(61)7-9-36-16-13-31(64(36,61)73)6-4(25)29-3-5-30-11-12-35-10-8(28(2)63(35)62(30,26(1)3)74(63,51(83)84)52(85)86)34(7)67-37(9)19-21-46-22-20(38(10)68(46,67)76(67,55(91)92)56(93)94)40(12)69-39(11)14-17-43-18-15(33(6)65(29)66(43,32(5)14)75(65,53(87)88)54(89)90)41(13)70-45(18)23-24(47(21)71(70,42(16)19)78(70,59(99)100)60(101)102)48(22)72(69,44(17)23)77(69,57(95)96)58(97)98/h(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)
InChIKeyIQWYPPIOFFBDMJ-UHFFFAOYSA-N
MW1332.93 g/mol
LogP3.55
Rot. Bonds12

About CID 101438824

CID 101438824 (PubChem CID 101438824) has the molecular formula C78H12O24 and a molecular weight of 1332.93 g/mol.

Molecular Properties

Compound NameCID 101438824
PubChem CID101438824
Molecular FormulaC78H12O24
Molecular Weight1332.93 g/mol
Exact Mass1331.97
IUPAC Name—
SMILESO=C(O)C1(C(=O)O)C23c4c5c6c7c8c4-c4c2c2c9c%10c4C4%11c%12c-%10c%10c%13c%14c%12-c%12c(c-7c7c%15c%12C%14%12C(C(=O)O)(C(=O)O)C%12%14c%12c%16c%17c%18c(c%12-%15)C7%12C(C(=O)O)(C(=O)O)C6%12c6c-5c5c7c(c6-%18)C%176C(C(=O)O)(C(=O)O)C6%12c6c-7c(c-2c2c6-c6c%12c-%16c%14c-%13c6C%106C(C(=O)O)(C(=O)O)C926)C513)C84C%11(C(=O)O)C(=O)O
InChIInChI=1S/C78H12O24/c79-49(80)73(50(81)82)61-25-1-2-27(61)7-9-36-16-13-31(64(36,61)73)6-4(25)29-3-5-30-11-12-35-10-8(28(2)63(35)62(30,26(1)3)74(63,51(83)84)52(85)86)34(7)67-37(9)19-21-46-22-20(38(10)68(46,67)76(67,55(91)92)56(93)94)40(12)69-39(11)14-17-43-18-15(33(6)65(29)66(43,32(5)14)75(65,53(87)88)54(89)90)41(13)70-45(18)23-24(47(21)71(70,42(16)19)78(70,59(99)100)60(101)102)48(22)72(69,44(17)23)77(69,57(95)96)58(97)98/h(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)
InChIKeyIQWYPPIOFFBDMJ-UHFFFAOYSA-N
XLogP3.55
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001332.93
LogP ≤ 53.55
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 101438824?
The IUPAC name of CID 101438824 (CID 101438824) is not available.
What is the SMILES notation for CID 101438824?
The canonical SMILES for CID 101438824 is O=C(O)C1(C(=O)O)C23c4c5c6c7c8c4-c4c2c2c9c%10c4C4%11c%12c-%10c%10c%13c%14c%12-c%12c(c-7c7c%15c%12C%14%12C(C(=O)O)(C(=O)O)C%12%14c%12c%16c%17c%18c(c%12-%15)C7%12C(C(=O)O)(C(=O)O)C6%12c6c-5c5c7c(c6-%18)C%176C(C(=O)O)(C(=O)O)C6%12c6c-7c(c-2c2c6-c6c%12c-%16c%14c-%13c6C%106C(C(=O)O)(C(=O)O)C926)C513)C84C%11(C(=O)O)C(=O)O.
What is the InChIKey of CID 101438824?
The InChIKey is IQWYPPIOFFBDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H12O24/c79-49(80)73(50(81)82)61-25-1-2-27(61)7-9-36-16-13-31(64(36,61)73)6-4(25)29-3-5-30-11-12-35-10-8(28(2)63(35)62(30,26(1)3)74(63,51(83)84)52(85)86)34(7)67-37(9)19-21-46-22-20(38(10)68(46,67)76(67,55(91)92)56(93)94)40(12)69-39(11)14-17-43-18-15(33(6)65(29)66(43,32(5)14)75(65,53(87)88)54(89)90)41(13)70-45(18)23-24(47(21)71(70,42(16)19)78(70,59(99)100)60(101)102)48(22)72(69,44(17)23)77(69,57(95)96)58(97)98/h(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102).
What are the key properties of CID 101438824?
CID 101438824 has a molecular weight of 1332.93 g/mol, XLogP of 3.55, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101438824 is sourced from PubChem (CID 101438824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).