2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate

C138H138N2O17 — CID 161142745

About 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate

2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate (PubChem CID 161142745) has the molecular formula C138H138N2O17 and a molecular weight of 2096.62 g/mol. Its IUPAC name is 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate.

Molecular Properties

• Compound Name: 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate
• PubChem CID: 161142745
• Molecular Formula: C138H138N2O17
• Molecular Weight: 2096.62 g/mol
• Exact Mass: 2095.00
• IUPAC Name: 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate
• SMILES: COc1ccc(C2(c3ccc(OCCOC(=O)CCCCCCCCC(=O)N(CCCCCCNC(=O)OCCOc4ccc(C5(c6ccc(OC)cc6)C=Cc6c7c(c8ccccc8c6O5)-c5ccccc5C7(C)C)cc4)C(=O)CCCCCCCCC(=O)OCCOc4ccc(C5(c6ccc(OC)cc6)C=Cc6c7c(c8ccccc8c6O5)-c5ccccc5C7(C)C)cc4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C138H138N2O17/c1-133(2)116-47-33-30-44-110(116)123-104-38-24-27-41-107(104)129-113(126(123)133)78-81-136(155-129,92-54-66-98(146-7)67-55-92)95-60-72-101(73-61-95)149-86-89-152-121(143)52-22-16-12-10-14-20-50-119(141)140(85-37-19-18-36-84-139-132(145)154-91-88-151-103-76-64-97(65-77-103)138(94-58-70-100(148-9)71-59-94)83-80-115-128-125(106-40-26-29-43-109(106)131(115)157-138)112-46-32-35-49-118(112)135(128,5)6)120(142)51-21-15-11-13-17-23-53-122(144)153-90-87-150-102-74-62-96(63-75-102)137(93-56-68-99(147-8)69-57-93)82-79-114-127-124(105-39-25-28-42-108(105)130(114)156-137)111-45-31-34-48-117(111)134(127,3)4/h24-35,38-49,54-83H,10-23,36-37,50-53,84-91H2,1-9H3,(H,139,145)
• InChIKey: UNQUUJMUVPFQAX-UHFFFAOYSA-N
• XLogP: 30.65
• TPSA: 211.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 46
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.62
LogP ≤ 5	30.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate?

The IUPAC name of 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate (CID 161142745) is 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate.

What is the SMILES notation for 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate?

The canonical SMILES for 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate is COc1ccc(C2(c3ccc(OCCOC(=O)CCCCCCCCC(=O)N(CCCCCCNC(=O)OCCOc4ccc(C5(c6ccc(OC)cc6)C=Cc6c7c(c8ccccc8c6O5)-c5ccccc5C7(C)C)cc4)C(=O)CCCCCCCCC(=O)OCCOc4ccc(C5(c6ccc(OC)cc6)C=Cc6c7c(c8ccccc8c6O5)-c5ccccc5C7(C)C)cc4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate?

The InChIKey is UNQUUJMUVPFQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H138N2O17/c1-133(2)116-47-33-30-44-110(116)123-104-38-24-27-41-107(104)129-113(126(123)133)78-81-136(155-129,92-54-66-98(146-7)67-55-92)95-60-72-101(73-61-95)149-86-89-152-121(143)52-22-16-12-10-14-20-50-119(141)140(85-37-19-18-36-84-139-132(145)154-91-88-151-103-76-64-97(65-77-103)138(94-58-70-100(148-9)71-59-94)83-80-115-128-125(106-40-26-29-43-109(106)131(115)157-138)112-46-32-35-49-118(112)135(128,5)6)120(142)51-21-15-11-13-17-23-53-122(144)153-90-87-150-102-74-62-96(63-75-102)137(93-56-68-99(147-8)69-57-93)82-79-114-127-124(105-39-25-28-42-108(105)130(114)156-137)111-45-31-34-48-117(111)134(127,3)4/h24-35,38-49,54-83H,10-23,36-37,50-53,84-91H2,1-9H3,(H,139,145).

What are the key properties of 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate?

2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate has a molecular weight of 2096.62 g/mol, XLogP of 30.65, 46 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethyl 10-[6-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxycarbonylamino]hexyl-[10-[2-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethoxy]-10-oxodecanoyl]amino]-10-oxodecanoate is sourced from PubChem (CID 161142745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).