(2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol

C60H84N2O8 — CID 166912555

About (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol

(2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol (PubChem CID 166912555) has the molecular formula C60H84N2O8 and a molecular weight of 961.34 g/mol. Its IUPAC name is (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
• PubChem CID: 166912555
• Molecular Formula: C60H84N2O8
• Molecular Weight: 961.34 g/mol
• Exact Mass: 960.62
• IUPAC Name: (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
• SMILES: COc1ccc2c3c1O[C@H]1C34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@]1(OCCOc1ccc3c4c1O[C@H]1[C@]45CCN(CC4CC4)C(C3)[C@]53CC[C@@]1(OC)C([C@](C)(O)C(C)(C)C)C3)[C@@H]([C@](C)(O)C(C)(C)C)C2
• InChI: InChI=1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,66-10)49-57(55)23-25-61(33-35-11-12-35)43(55)30-38-16-18-40(48(70-49)46(38)57)67-27-28-68-60-22-20-56(32-42(60)54(8,64)52(4,5)6)44-29-37-15-17-39(65-9)47-45(37)58(56,50(60)69-47)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41?,42-,43?,44-,49+,50+,53+,54+,55-,56-,57+,58?,59-,60+/m1/s1
• InChIKey: PWDFAOHIZPOIOK-LMFJZGLFSA-N
• XLogP: 9.19
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.34
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol?

The IUPAC name of (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol (CID 166912555) is (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol.

What is the SMILES notation for (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol?

The canonical SMILES for (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol is COc1ccc2c3c1O[C@H]1C34CCN(CC3CC3)[C@H](C2)[C@]42CC[C@]1(OCCOc1ccc3c4c1O[C@H]1[C@]45CCN(CC4CC4)C(C3)[C@]53CC[C@@]1(OC)C([C@](C)(O)C(C)(C)C)C3)[C@@H]([C@](C)(O)C(C)(C)C)C2.

What is the InChIKey of (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol?

The InChIKey is PWDFAOHIZPOIOK-LMFJZGLFSA-N. The full InChI is InChI=1S/C60H84N2O8/c1-51(2,3)53(7,63)41-31-55-19-21-59(41,66-10)49-57(55)23-25-61(33-35-11-12-35)43(55)30-38-16-18-40(48(70-49)46(38)57)67-27-28-68-60-22-20-56(32-42(60)54(8,64)52(4,5)6)44-29-37-15-17-39(65-9)47-45(37)58(56,50(60)69-47)24-26-62(44)34-36-13-14-36/h15-18,35-36,41-44,49-50,63-64H,11-14,19-34H2,1-10H3/t41?,42-,43?,44-,49+,50+,53+,54+,55-,56-,57+,58?,59-,60+/m1/s1.

What are the key properties of (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol?

(2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 961.34 g/mol, XLogP of 9.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,2S,14S,15R)-5-(cyclopropylmethyl)-11-[2-[[(1S,6R,14S,15S,16R)-5-(cyclopropylmethyl)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-15-yl]oxy]ethoxy]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 166912555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).