CID 159006795

C152H174O3 — CID 159006795

IUPAC—

SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)CC2(CC(C)(C)c3ccccc32)c2ccccc21.Cc1cccc2c1C1(CC(=O)c3ccccc31)CC2=O.Cc1cccc2c1C1(CC2(C)C)CC(C)(C)c2cccc(C)c21.O=C1CC2(CC3(c4ccccc4-c4ccccc43)c3ccccc32)c2ccccc21.c1ccc2c(c1)-c1ccccc1C21CC2(CC3(c4ccccc4-c4ccccc43)c3ccccc32)c2ccccc21

InChIInChI=1S/C41H28.C29H20O.C23H28.C21H24.C18H14O2.10C2H6/c1-5-17-31-27(13-1)28-14-2-6-18-32(28)40(31)25-39(35-21-9-11-23-37(35)40)26-41(38-24-12-10-22-36(38)39)33-19-7-3-15-29(33)30-16-4-8-20-34(30)41;30-27-17-28(22-12-4-3-11-21(22)27)18-29(26-16-8-7-15-25(26)28)23-13-5-1-9-19(23)20-10-2-6-14-24(20)29;1-15-9-7-11-17-19(15)23(13-21(17,3)4)14-22(5,6)18-12-8-10-16(2)20(18)23;1-19(2)13-21(17-11-7-5-9-15(17)19)14-20(3,4)16-10-6-8-12-18(16)21;1-11-5-4-7-13-16(20)10-18(17(11)13)9-15(19)12-6-2-3-8-14(12)18;10*1-2/h1-24H,25-26H2;1-16H,17-18H2;7-12H,13-14H2,1-6H3;5-12H,13-14H2,1-4H3;2-8H,9-10H2,1H3;10*1-2H3

InChIKeyJSADOUDTMRAFDW-UHFFFAOYSA-N

MW2049.06 g/mol

LogP40.69

Rot. Bonds

About CID 159006795

CID 159006795 (PubChem CID 159006795) has the molecular formula C152H174O3 and a molecular weight of 2049.06 g/mol.

Molecular Properties

Compound Name	CID 159006795
PubChem CID	159006795
Molecular Formula	C152H174O3
Molecular Weight	2049.06 g/mol
Exact Mass	2047.35
IUPAC Name	—
SMILES	CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)CC2(CC(C)(C)c3ccccc32)c2ccccc21.Cc1cccc2c1C1(CC(=O)c3ccccc31)CC2=O.Cc1cccc2c1C1(CC2(C)C)CC(C)(C)c2cccc(C)c21.O=C1CC2(CC3(c4ccccc4-c4ccccc43)c3ccccc32)c2ccccc21.c1ccc2c(c1)-c1ccccc1C21CC2(CC3(c4ccccc4-c4ccccc43)c3ccccc32)c2ccccc21
InChI	InChI=1S/C41H28.C29H20O.C23H28.C21H24.C18H14O2.10C2H6/c1-5-17-31-27(13-1)28-14-2-6-18-32(28)40(31)25-39(35-21-9-11-23-37(35)40)26-41(38-24-12-10-22-36(38)39)33-19-7-3-15-29(33)30-16-4-8-20-34(30)41;30-27-17-28(22-12-4-3-11-21(22)27)18-29(26-16-8-7-15-25(26)28)23-13-5-1-9-19(23)20-10-2-6-14-24(20)29;1-15-9-7-11-17-19(15)23(13-21(17,3)4)14-22(5,6)18-12-8-10-16(2)20(18)23;1-19(2)13-21(17-11-7-5-9-15(17)19)14-20(3,4)16-10-6-8-12-18(16)21;1-11-5-4-7-13-16(20)10-18(17(11)13)9-15(19)12-6-2-3-8-14(12)18;101-2/h1-24H,25-26H2;1-16H,17-18H2;7-12H,13-14H2,1-6H3;5-12H,13-14H2,1-4H3;2-8H,9-10H2,1H3;101-2H3
InChIKey	JSADOUDTMRAFDW-UHFFFAOYSA-N
XLogP	40.69
TPSA	51.21 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds
Heavy Atoms	155
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2049.06
LogP ≤ 5	40.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159006795?

The IUPAC name of CID 159006795 (CID 159006795) is not available.

What is the SMILES notation for CID 159006795?

The canonical SMILES for CID 159006795 is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)CC2(CC(C)(C)c3ccccc32)c2ccccc21.Cc1cccc2c1C1(CC(=O)c3ccccc31)CC2=O.Cc1cccc2c1C1(CC2(C)C)CC(C)(C)c2cccc(C)c21.O=C1CC2(CC3(c4ccccc4-c4ccccc43)c3ccccc32)c2ccccc21.c1ccc2c(c1)-c1ccccc1C21CC2(CC3(c4ccccc4-c4ccccc43)c3ccccc32)c2ccccc21.

What is the InChIKey of CID 159006795?

The InChIKey is JSADOUDTMRAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28.C29H20O.C23H28.C21H24.C18H14O2.10C2H6/c1-5-17-31-27(13-1)28-14-2-6-18-32(28)40(31)25-39(35-21-9-11-23-37(35)40)26-41(38-24-12-10-22-36(38)39)33-19-7-3-15-29(33)30-16-4-8-20-34(30)41;30-27-17-28(22-12-4-3-11-21(22)27)18-29(26-16-8-7-15-25(26)28)23-13-5-1-9-19(23)20-10-2-6-14-24(20)29;1-15-9-7-11-17-19(15)23(13-21(17,3)4)14-22(5,6)18-12-8-10-16(2)20(18)23;1-19(2)13-21(17-11-7-5-9-15(17)19)14-20(3,4)16-10-6-8-12-18(16)21;1-11-5-4-7-13-16(20)10-18(17(11)13)9-15(19)12-6-2-3-8-14(12)18;10*1-2/h1-24H,25-26H2;1-16H,17-18H2;7-12H,13-14H2,1-6H3;5-12H,13-14H2,1-4H3;2-8H,9-10H2,1H3;10*1-2H3.

What are the key properties of CID 159006795?

CID 159006795 has a molecular weight of 2049.06 g/mol, XLogP of 40.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159006795 is sourced from PubChem (CID 159006795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).