C87H110N48O25 — CID 24901720

About

(PubChem CID 24901720) has the molecular formula C87H110N48O25 and a molecular weight of 2228.15 g/mol.

Molecular Properties

• PubChem CID: 24901720
• Molecular Formula: C87H110N48O25
• Molecular Weight: 2228.15 g/mol
• Exact Mass: 2226.88
• IUPAC Name: —
• SMILES: CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C87H110N48O25/c1-47-25-131(87(160)119-77(47)153)37-63(148)124(30-56(141)103-13-24-127(67(152)41-135-46-109-71-76(135)115-83(95)118-80(71)156)33-59(144)98-8-19-122(61(146)35-129-15-4-50(89)111-85(129)158)28-54(139)97-7-18-120(26-52(91)137)60(145)34-128-14-3-49(88)110-84(128)157)21-10-100-57(142)31-125(64(149)38-132-43-106-68-72(92)104-42-105-73(68)132)22-11-102-55(140)29-123(62(147)36-130-16-5-51(90)112-86(130)159)20-9-99-58(143)32-126(66(151)40-134-45-108-70-75(134)114-82(94)117-79(70)155)23-12-101-53(138)27-121(17-6-96-48(2)136)65(150)39-133-44-107-69-74(133)113-81(93)116-78(69)154/h3-5,14-16,25,42-46H,6-13,17-24,26-41H2,1-2H3,(H2,91,137)(H,96,136)(H,97,139)(H,98,144)(H,99,143)(H,100,142)(H,101,138)(H,102,140)(H,103,141)(H2,88,110,157)(H2,89,111,158)(H2,90,112,159)(H2,92,104,105)(H,119,153,160)(H3,93,113,116,154)(H3,94,114,117,155)(H3,95,115,118,156)
• InChIKey: LFSKXPHKGGYVIL-UHFFFAOYSA-N
• XLogP: -18.01
• TPSA: 1014.35 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 52
• Rotatable Bonds: 56
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.15
LogP ≤ 5	-18.01
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of ?

The IUPAC name of (CID 24901720) is not available.

What is the SMILES notation for ?

The canonical SMILES for is CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1ccc(N)nc1=O)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of ?

The InChIKey is LFSKXPHKGGYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H110N48O25/c1-47-25-131(87(160)119-77(47)153)37-63(148)124(30-56(141)103-13-24-127(67(152)41-135-46-109-71-76(135)115-83(95)118-80(71)156)33-59(144)98-8-19-122(61(146)35-129-15-4-50(89)111-85(129)158)28-54(139)97-7-18-120(26-52(91)137)60(145)34-128-14-3-49(88)110-84(128)157)21-10-100-57(142)31-125(64(149)38-132-43-106-68-72(92)104-42-105-73(68)132)22-11-102-55(140)29-123(62(147)36-130-16-5-51(90)112-86(130)159)20-9-99-58(143)32-126(66(151)40-134-45-108-70-75(134)114-82(94)117-79(70)155)23-12-101-53(138)27-121(17-6-96-48(2)136)65(150)39-133-44-107-69-74(133)113-81(93)116-78(69)154/h3-5,14-16,25,42-46H,6-13,17-24,26-41H2,1-2H3,(H2,91,137)(H,96,136)(H,97,139)(H,98,144)(H,99,143)(H,100,142)(H,101,138)(H,102,140)(H,103,141)(H2,88,110,157)(H2,89,111,158)(H2,90,112,159)(H2,92,104,105)(H,119,153,160)(H3,93,113,116,154)(H3,94,114,117,155)(H3,95,115,118,156).

What are the key properties of ?

has a molecular weight of 2228.15 g/mol, XLogP of -18.01, 56 rotatable bonds, 20 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for is sourced from PubChem (CID 24901720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).