CID 162177258

C323H460N10O48S5 — CID 162177258

IUPAC—
SMILESC=S(C)(=O)N1CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.C=S1CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.C=S1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.CC(C)(C)CCCCCOc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.CC1CCC(Oc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.CS(=O)(=O)N1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OC1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCCN1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCCN1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCSCC1
InChIInChI=1S/C31H46N2O5S.C31H46O4.C30H43NO4S.2C30H43NO4.C29H42N2O6S.C29H41NO4S.C29H40O4.C28H39NO5.C28H39NO4S.C28H38O4/c1-39(2,34)33-15-13-32(14-16-33)12-3-17-35-29-6-4-25(5-7-29)26-8-10-30(11-9-26)36-31(38-37-30)27-19-23-18-24(21-27)22-28(31)20-23;1-29(2,3)13-5-4-6-16-32-28-9-7-24(8-10-28)25-11-14-30(15-12-25)33-31(35-34-30)26-18-22-17-23(20-26)21-27(31)19-22;1-36-15-12-31(13-16-36)11-2-14-32-28-5-3-24(4-6-28)25-7-9-29(10-8-25)33-30(35-34-29)26-18-22-17-23(20-26)21-27(30)19-22;2*1-2-13-31(14-3-1)15-4-16-32-28-7-5-24(6-8-28)25-9-11-29(12-10-25)33-30(35-34-29)26-18-22-17-23(20-26)21-27(30)19-22;1-38(32,33)31-12-10-30(11-13-31)14-15-34-27-4-2-23(3-5-27)24-6-8-28(9-7-24)35-29(37-36-28)25-17-21-16-22(19-25)20-26(29)18-21;1-35-14-11-30(12-15-35)10-13-31-27-4-2-23(3-5-27)24-6-8-28(9-7-24)32-29(34-33-28)25-17-21-16-22(19-25)20-26(29)18-21;1-19-2-6-26(7-3-19)30-27-8-4-22(5-9-27)23-10-12-28(13-11-23)31-29(33-32-28)24-15-20-14-21(17-24)18-25(29)16-20;1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20;1-3-26(30-12-9-29-10-13-34-14-11-29)4-2-22(1)23-5-7-27(8-6-23)31-28(33-32-27)24-16-20-15-21(18-24)19-25(28)17-20;1-2-4-25(5-3-1)29-26-8-6-21(7-9-26)22-10-12-27(13-11-22)30-28(32-31-27)23-15-19-14-20(17-23)18-24(28)16-19/h4-7,23-24,26-28H,1,3,8-22H2,2H3;7-10,22-23,25-27H,4-6,11-21H2,1-3H3;3-6,22-23,25-27H,1-2,7-21H2;2*5-8,22-23,25-27H,1-4,9-21H2;2-5,21-22,24-26H,6-20H2,1H3;2-5,21-22,24-26H,1,6-20H2;4-5,8-9,19-21,23-26H,2-3,6-7,10-18H2,1H3;2*1-4,20-21,23-25H,5-19H2;6-9,19-20,22-25H,1-5,10-18H2
InChIKeyZONWCPFKBNSKND-UHFFFAOYSA-N
MW5411.59 g/mol
LogP65.97
Rot. Bonds59

About CID 162177258

CID 162177258 (PubChem CID 162177258) has the molecular formula C323H460N10O48S5 and a molecular weight of 5411.59 g/mol.

Molecular Properties

Compound NameCID 162177258
PubChem CID162177258
Molecular FormulaC323H460N10O48S5
Molecular Weight5411.59 g/mol
Exact Mass5407.25
IUPAC Name—
SMILESC=S(C)(=O)N1CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.C=S1CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.C=S1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.CC(C)(C)CCCCCOc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.CC1CCC(Oc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.CS(=O)(=O)N1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OC1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCCN1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCCN1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCSCC1
InChIInChI=1S/C31H46N2O5S.C31H46O4.C30H43NO4S.2C30H43NO4.C29H42N2O6S.C29H41NO4S.C29H40O4.C28H39NO5.C28H39NO4S.C28H38O4/c1-39(2,34)33-15-13-32(14-16-33)12-3-17-35-29-6-4-25(5-7-29)26-8-10-30(11-9-26)36-31(38-37-30)27-19-23-18-24(21-27)22-28(31)20-23;1-29(2,3)13-5-4-6-16-32-28-9-7-24(8-10-28)25-11-14-30(15-12-25)33-31(35-34-30)26-18-22-17-23(20-26)21-27(31)19-22;1-36-15-12-31(13-16-36)11-2-14-32-28-5-3-24(4-6-28)25-7-9-29(10-8-25)33-30(35-34-29)26-18-22-17-23(20-26)21-27(30)19-22;2*1-2-13-31(14-3-1)15-4-16-32-28-7-5-24(6-8-28)25-9-11-29(12-10-25)33-30(35-34-29)26-18-22-17-23(20-26)21-27(30)19-22;1-38(32,33)31-12-10-30(11-13-31)14-15-34-27-4-2-23(3-5-27)24-6-8-28(9-7-24)35-29(37-36-28)25-17-21-16-22(19-25)20-26(29)18-21;1-35-14-11-30(12-15-35)10-13-31-27-4-2-23(3-5-27)24-6-8-28(9-7-24)32-29(34-33-28)25-17-21-16-22(19-25)20-26(29)18-21;1-19-2-6-26(7-3-19)30-27-8-4-22(5-9-27)23-10-12-28(13-11-23)31-29(33-32-28)24-15-20-14-21(17-24)18-25(29)16-20;1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20;1-3-26(30-12-9-29-10-13-34-14-11-29)4-2-22(1)23-5-7-27(8-6-23)31-28(33-32-27)24-16-20-15-21(18-24)19-25(28)17-20;1-2-4-25(5-3-1)29-26-8-6-21(7-9-26)22-10-12-27(13-11-22)30-28(32-31-27)23-15-19-14-20(17-23)18-24(28)16-19/h4-7,23-24,26-28H,1,3,8-22H2,2H3;7-10,22-23,25-27H,4-6,11-21H2,1-3H3;3-6,22-23,25-27H,1-2,7-21H2;2*5-8,22-23,25-27H,1-4,9-21H2;2-5,21-22,24-26H,6-20H2,1H3;2-5,21-22,24-26H,1,6-20H2;4-5,8-9,19-21,23-26H,2-3,6-7,10-18H2,1H3;2*1-4,20-21,23-25H,5-19H2;6-9,19-20,22-25H,1-5,10-18H2
InChIKeyZONWCPFKBNSKND-UHFFFAOYSA-N
XLogP65.97
TPSA498.96 Ų
H-Bond Donors
H-Bond Acceptors57
Rotatable Bonds59
Heavy Atoms386
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005411.59
LogP ≤ 565.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1057

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Frequently Asked Questions

What is the IUPAC name of CID 162177258?
The IUPAC name of CID 162177258 (CID 162177258) is not available.
What is the SMILES notation for CID 162177258?
The canonical SMILES for CID 162177258 is C=S(C)(=O)N1CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.C=S1CCN(CCCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.C=S1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.CC(C)(C)CCCCCOc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.CC1CCC(Oc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.CS(=O)(=O)N1CCN(CCOc2ccc(C3CCC4(CC3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OC1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCCN1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCCN1CCCCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1.c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCSCC1.
What is the InChIKey of CID 162177258?
The InChIKey is ZONWCPFKBNSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O5S.C31H46O4.C30H43NO4S.2C30H43NO4.C29H42N2O6S.C29H41NO4S.C29H40O4.C28H39NO5.C28H39NO4S.C28H38O4/c1-39(2,34)33-15-13-32(14-16-33)12-3-17-35-29-6-4-25(5-7-29)26-8-10-30(11-9-26)36-31(38-37-30)27-19-23-18-24(21-27)22-28(31)20-23;1-29(2,3)13-5-4-6-16-32-28-9-7-24(8-10-28)25-11-14-30(15-12-25)33-31(35-34-30)26-18-22-17-23(20-26)21-27(31)19-22;1-36-15-12-31(13-16-36)11-2-14-32-28-5-3-24(4-6-28)25-7-9-29(10-8-25)33-30(35-34-29)26-18-22-17-23(20-26)21-27(30)19-22;2*1-2-13-31(14-3-1)15-4-16-32-28-7-5-24(6-8-28)25-9-11-29(12-10-25)33-30(35-34-29)26-18-22-17-23(20-26)21-27(30)19-22;1-38(32,33)31-12-10-30(11-13-31)14-15-34-27-4-2-23(3-5-27)24-6-8-28(9-7-24)35-29(37-36-28)25-17-21-16-22(19-25)20-26(29)18-21;1-35-14-11-30(12-15-35)10-13-31-27-4-2-23(3-5-27)24-6-8-28(9-7-24)32-29(34-33-28)25-17-21-16-22(19-25)20-26(29)18-21;1-19-2-6-26(7-3-19)30-27-8-4-22(5-9-27)23-10-12-28(13-11-23)31-29(33-32-28)24-15-20-14-21(17-24)18-25(29)16-20;1-3-26(31-14-11-29-9-12-30-13-10-29)4-2-22(1)23-5-7-27(8-6-23)32-28(34-33-27)24-16-20-15-21(18-24)19-25(28)17-20;1-3-26(30-12-9-29-10-13-34-14-11-29)4-2-22(1)23-5-7-27(8-6-23)31-28(33-32-27)24-16-20-15-21(18-24)19-25(28)17-20;1-2-4-25(5-3-1)29-26-8-6-21(7-9-26)22-10-12-27(13-11-22)30-28(32-31-27)23-15-19-14-20(17-23)18-24(28)16-19/h4-7,23-24,26-28H,1,3,8-22H2,2H3;7-10,22-23,25-27H,4-6,11-21H2,1-3H3;3-6,22-23,25-27H,1-2,7-21H2;2*5-8,22-23,25-27H,1-4,9-21H2;2-5,21-22,24-26H,6-20H2,1H3;2-5,21-22,24-26H,1,6-20H2;4-5,8-9,19-21,23-26H,2-3,6-7,10-18H2,1H3;2*1-4,20-21,23-25H,5-19H2;6-9,19-20,22-25H,1-5,10-18H2.
What are the key properties of CID 162177258?
CID 162177258 has a molecular weight of 5411.59 g/mol, XLogP of 65.97, 59 rotatable bonds, 0 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162177258 is sourced from PubChem (CID 162177258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).