CID 138750079

C139H38O13 — CID 138750079

IUPAC—
SMILESO=C(O)c1cc2c3c4c5c6c7c3c1=CC1=CC3C(=O)C8=C9OC9%10CC9C(=O)c%11cc%12c(O)ccc%13c%14ccc%15c%16ccc%17ccc%18cc%19c(O)c%20c%21c%22c%23c%24c%25c%26c%27c%28c(c%11c(c%12%13)c%11c%28c%25c(c%15c%14%11)c%11c%16c%17c%18c(c%19%22)c%24%11)=C9C9C%27=C%11c%12c(c8c8c%13c%14c%15c%16c(c%17c-5c5c(ccc%18c%19cccc%22c%19c%19c%24c%25c%27c(c(C(=O)O)c%28c%29c%30c%31c%32c(c(c%12%13)c%15c%31c(c%29%27)c%16c%25c%17c%19c5%18)C%115OC%32(C=%21C=%30C%28C=%20)C%23C%265)=CC%24C%22=O)C4C(=O)C=2)C62OC17C(C=83)C%142)C9%10
InChIInChI=1S/C139H38O13/c140-46-13-12-28-31-8-9-32-29-7-6-23-4-5-24-14-40-61-71-49(24)48(23)54(29)77-80-56(32)55(31)78-73-52(28)37(46)19-42-62(73)75-64-45(130(42)144)22-135-116-103(64)113-99-87(75)89(78)90(80)96-95(86(71)77)107-76(61)67-44(129(40)143)20-38-59-69(134(148)149)39-21-43-63-72-51-27(2-1-3-34(51)128(43)142)30-10-11-33-53-47(141)16-25-15-36(133(146)147)35-17-26-18-41-68-84-93-101-111-98-97-91-82(81(59)85-66(38)117(67)137-124(107)126(110(96)99)139(152-137,127(111)125(137)108(85)97)119(113)114(101)112(116)102(84)115(131(41)145)132(135)150-135)60(39)74(63)88-92-79(72)57(30)58(33)83-104(92)118-105(94(88)91)100(98)109(93)123-121(68)136(26)120-65(35)50(25)70(53)106(83)122(120)138(118,123)151-136/h1-21,38,41,43,45,53,103,116,121,123-124,126,140,143H,22H2,(H,146,147)(H,148,149)
InChIKeyIGXBLFREFGBAFO-UHFFFAOYSA-N
MW1915.82 g/mol
LogP21.40
Rot. Bonds2

About CID 138750079

CID 138750079 (PubChem CID 138750079) has the molecular formula C139H38O13 and a molecular weight of 1915.82 g/mol.

Molecular Properties

Compound NameCID 138750079
PubChem CID138750079
Molecular FormulaC139H38O13
Molecular Weight1915.82 g/mol
Exact Mass1914.23
IUPAC Name—
SMILESO=C(O)c1cc2c3c4c5c6c7c3c1=CC1=CC3C(=O)C8=C9OC9%10CC9C(=O)c%11cc%12c(O)ccc%13c%14ccc%15c%16ccc%17ccc%18cc%19c(O)c%20c%21c%22c%23c%24c%25c%26c%27c%28c(c%11c(c%12%13)c%11c%28c%25c(c%15c%14%11)c%11c%16c%17c%18c(c%19%22)c%24%11)=C9C9C%27=C%11c%12c(c8c8c%13c%14c%15c%16c(c%17c-5c5c(ccc%18c%19cccc%22c%19c%19c%24c%25c%27c(c(C(=O)O)c%28c%29c%30c%31c%32c(c(c%12%13)c%15c%31c(c%29%27)c%16c%25c%17c%19c5%18)C%115OC%32(C=%21C=%30C%28C=%20)C%23C%265)=CC%24C%22=O)C4C(=O)C=2)C62OC17C(C=83)C%142)C9%10
InChIInChI=1S/C139H38O13/c140-46-13-12-28-31-8-9-32-29-7-6-23-4-5-24-14-40-61-71-49(24)48(23)54(29)77-80-56(32)55(31)78-73-52(28)37(46)19-42-62(73)75-64-45(130(42)144)22-135-116-103(64)113-99-87(75)89(78)90(80)96-95(86(71)77)107-76(61)67-44(129(40)143)20-38-59-69(134(148)149)39-21-43-63-72-51-27(2-1-3-34(51)128(43)142)30-10-11-33-53-47(141)16-25-15-36(133(146)147)35-17-26-18-41-68-84-93-101-111-98-97-91-82(81(59)85-66(38)117(67)137-124(107)126(110(96)99)139(152-137,127(111)125(137)108(85)97)119(113)114(101)112(116)102(84)115(131(41)145)132(135)150-135)60(39)74(63)88-92-79(72)57(30)58(33)83-104(92)118-105(94(88)91)100(98)109(93)123-121(68)136(26)120-65(35)50(25)70(53)106(83)122(120)138(118,123)151-136/h1-21,38,41,43,45,53,103,116,121,123-124,126,140,143H,22H2,(H,146,147)(H,148,149)
InChIKeyIGXBLFREFGBAFO-UHFFFAOYSA-N
XLogP21.40
TPSA214.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001915.82
LogP ≤ 521.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of CID 138750079?
The IUPAC name of CID 138750079 (CID 138750079) is not available.
What is the SMILES notation for CID 138750079?
The canonical SMILES for CID 138750079 is O=C(O)c1cc2c3c4c5c6c7c3c1=CC1=CC3C(=O)C8=C9OC9%10CC9C(=O)c%11cc%12c(O)ccc%13c%14ccc%15c%16ccc%17ccc%18cc%19c(O)c%20c%21c%22c%23c%24c%25c%26c%27c%28c(c%11c(c%12%13)c%11c%28c%25c(c%15c%14%11)c%11c%16c%17c%18c(c%19%22)c%24%11)=C9C9C%27=C%11c%12c(c8c8c%13c%14c%15c%16c(c%17c-5c5c(ccc%18c%19cccc%22c%19c%19c%24c%25c%27c(c(C(=O)O)c%28c%29c%30c%31c%32c(c(c%12%13)c%15c%31c(c%29%27)c%16c%25c%17c%19c5%18)C%115OC%32(C=%21C=%30C%28C=%20)C%23C%265)=CC%24C%22=O)C4C(=O)C=2)C62OC17C(C=83)C%142)C9%10.
What is the InChIKey of CID 138750079?
The InChIKey is IGXBLFREFGBAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C139H38O13/c140-46-13-12-28-31-8-9-32-29-7-6-23-4-5-24-14-40-61-71-49(24)48(23)54(29)77-80-56(32)55(31)78-73-52(28)37(46)19-42-62(73)75-64-45(130(42)144)22-135-116-103(64)113-99-87(75)89(78)90(80)96-95(86(71)77)107-76(61)67-44(129(40)143)20-38-59-69(134(148)149)39-21-43-63-72-51-27(2-1-3-34(51)128(43)142)30-10-11-33-53-47(141)16-25-15-36(133(146)147)35-17-26-18-41-68-84-93-101-111-98-97-91-82(81(59)85-66(38)117(67)137-124(107)126(110(96)99)139(152-137,127(111)125(137)108(85)97)119(113)114(101)112(116)102(84)115(131(41)145)132(135)150-135)60(39)74(63)88-92-79(72)57(30)58(33)83-104(92)118-105(94(88)91)100(98)109(93)123-121(68)136(26)120-65(35)50(25)70(53)106(83)122(120)138(118,123)151-136/h1-21,38,41,43,45,53,103,116,121,123-124,126,140,143H,22H2,(H,146,147)(H,148,149).
What are the key properties of CID 138750079?
CID 138750079 has a molecular weight of 1915.82 g/mol, XLogP of 21.40, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138750079 is sourced from PubChem (CID 138750079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).