CID 146989649

C134H73N3O14 — CID 146989649

IUPAC—
SMILESCCN1C(=O)C2c3cc4c(C(=O)O)cc5c6c7c(=O)n(CC)c(=O)c7c7c8ccc(OC=O)c9c%10c%11c(c%12c%13c%14c(c%15c%16c%17c(c%18c%19c%20c%21c(c%22c(=O)n(CC)c(=O)c%22c%22c%23ccc%24c%25c(C(=O)O)c(C(=O)O)c%26cc(c%27c3c3c4c5c4c5c6c7c6c(c98)c%11c%13c7c8c%14c%16c9c%11c%17c%19c(c%21%22)c%13c%23c%24c%14c%16c%25c%26c%27c%17c3c4c3c(c%16%17)c(c%14c%13%11)c9c8c3c5c76)C2C1=O)C1=CC[C@@H](C)[C@@H](C)C1C=%20[C@@H](C)[C@H]%18C)[C@@H](C)[C@H]%15C)[C@@H](C)[C@H]%12C)[C@@H](C)[C@@H](C)C=%10
InChIInChI=1S/C134H73N3O14/c1-14-135-126(139)73-46-24-42-43(132(145)146)25-45-68-66(42)83-69(46)70-47(74(73)127(135)140)26-48-71-82-65(125(134(149)150)75(48)133(147)148)40-20-19-39-60-61(40)86-99(82)112-101(84(70)71)100(83)107-92(68)104-93-72(45)124-123(130(143)137(16-3)131(124)144)64-41-21-22-49(151-27-138)58-44-23-29(5)31(7)51-53-34(10)35(11)55-57-37(13)36(12)56-54-33(9)32(8)52-50-30(6)28(4)17-18-38(50)62-88-76(52)78(54)95-96-80(56)81(57)98-97-79(55)77(53)94-91(67(44)51)85(59(41)58)102(90(64)93)113-108(94)110(97)118-117-111(98)109(96)106(105(86)115(117)119(112)116(107)120(118)114(104)113)87(60)103(95)89(88)63(39)122-121(62)128(141)136(15-2)129(122)142/h18-37,50,73-74H,14-17H2,1-13H3,(H,145,146)(H,147,148)(H,149,150)/t28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,50?,73?,74?/m1/s1
InChIKeyAPXZUVCIUKCGAJ-YPNVSZRZSA-N
MW1949.06 g/mol
LogP28.25
Rot. Bonds8

About CID 146989649

CID 146989649 (PubChem CID 146989649) has the molecular formula C134H73N3O14 and a molecular weight of 1949.06 g/mol.

Molecular Properties

Compound NameCID 146989649
PubChem CID146989649
Molecular FormulaC134H73N3O14
Molecular Weight1949.06 g/mol
Exact Mass1947.51
IUPAC Name—
SMILESCCN1C(=O)C2c3cc4c(C(=O)O)cc5c6c7c(=O)n(CC)c(=O)c7c7c8ccc(OC=O)c9c%10c%11c(c%12c%13c%14c(c%15c%16c%17c(c%18c%19c%20c%21c(c%22c(=O)n(CC)c(=O)c%22c%22c%23ccc%24c%25c(C(=O)O)c(C(=O)O)c%26cc(c%27c3c3c4c5c4c5c6c7c6c(c98)c%11c%13c7c8c%14c%16c9c%11c%17c%19c(c%21%22)c%13c%23c%24c%14c%16c%25c%26c%27c%17c3c4c3c(c%16%17)c(c%14c%13%11)c9c8c3c5c76)C2C1=O)C1=CC[C@@H](C)[C@@H](C)C1C=%20[C@@H](C)[C@H]%18C)[C@@H](C)[C@H]%15C)[C@@H](C)[C@H]%12C)[C@@H](C)[C@@H](C)C=%10
InChIInChI=1S/C134H73N3O14/c1-14-135-126(139)73-46-24-42-43(132(145)146)25-45-68-66(42)83-69(46)70-47(74(73)127(135)140)26-48-71-82-65(125(134(149)150)75(48)133(147)148)40-20-19-39-60-61(40)86-99(82)112-101(84(70)71)100(83)107-92(68)104-93-72(45)124-123(130(143)137(16-3)131(124)144)64-41-21-22-49(151-27-138)58-44-23-29(5)31(7)51-53-34(10)35(11)55-57-37(13)36(12)56-54-33(9)32(8)52-50-30(6)28(4)17-18-38(50)62-88-76(52)78(54)95-96-80(56)81(57)98-97-79(55)77(53)94-91(67(44)51)85(59(41)58)102(90(64)93)113-108(94)110(97)118-117-111(98)109(96)106(105(86)115(117)119(112)116(107)120(118)114(104)113)87(60)103(95)89(88)63(39)122-121(62)128(141)136(15-2)129(122)142/h18-37,50,73-74H,14-17H2,1-13H3,(H,145,146)(H,147,148)(H,149,150)/t28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,50?,73?,74?/m1/s1
InChIKeyAPXZUVCIUKCGAJ-YPNVSZRZSA-N
XLogP28.25
TPSA253.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001949.06
LogP ≤ 528.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of CID 146989649?
The IUPAC name of CID 146989649 (CID 146989649) is not available.
What is the SMILES notation for CID 146989649?
The canonical SMILES for CID 146989649 is CCN1C(=O)C2c3cc4c(C(=O)O)cc5c6c7c(=O)n(CC)c(=O)c7c7c8ccc(OC=O)c9c%10c%11c(c%12c%13c%14c(c%15c%16c%17c(c%18c%19c%20c%21c(c%22c(=O)n(CC)c(=O)c%22c%22c%23ccc%24c%25c(C(=O)O)c(C(=O)O)c%26cc(c%27c3c3c4c5c4c5c6c7c6c(c98)c%11c%13c7c8c%14c%16c9c%11c%17c%19c(c%21%22)c%13c%23c%24c%14c%16c%25c%26c%27c%17c3c4c3c(c%16%17)c(c%14c%13%11)c9c8c3c5c76)C2C1=O)C1=CC[C@@H](C)[C@@H](C)C1C=%20[C@@H](C)[C@H]%18C)[C@@H](C)[C@H]%15C)[C@@H](C)[C@H]%12C)[C@@H](C)[C@@H](C)C=%10.
What is the InChIKey of CID 146989649?
The InChIKey is APXZUVCIUKCGAJ-YPNVSZRZSA-N. The full InChI is InChI=1S/C134H73N3O14/c1-14-135-126(139)73-46-24-42-43(132(145)146)25-45-68-66(42)83-69(46)70-47(74(73)127(135)140)26-48-71-82-65(125(134(149)150)75(48)133(147)148)40-20-19-39-60-61(40)86-99(82)112-101(84(70)71)100(83)107-92(68)104-93-72(45)124-123(130(143)137(16-3)131(124)144)64-41-21-22-49(151-27-138)58-44-23-29(5)31(7)51-53-34(10)35(11)55-57-37(13)36(12)56-54-33(9)32(8)52-50-30(6)28(4)17-18-38(50)62-88-76(52)78(54)95-96-80(56)81(57)98-97-79(55)77(53)94-91(67(44)51)85(59(41)58)102(90(64)93)113-108(94)110(97)118-117-111(98)109(96)106(105(86)115(117)119(112)116(107)120(118)114(104)113)87(60)103(95)89(88)63(39)122-121(62)128(141)136(15-2)129(122)142/h18-37,50,73-74H,14-17H2,1-13H3,(H,145,146)(H,147,148)(H,149,150)/t28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,50?,73?,74?/m1/s1.
What are the key properties of CID 146989649?
CID 146989649 has a molecular weight of 1949.06 g/mol, XLogP of 28.25, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146989649 is sourced from PubChem (CID 146989649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).