ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate

C33H36N2O6 — CID 12041054

About ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate

ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate (PubChem CID 12041054) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate
• PubChem CID: 12041054
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate
• SMILES: CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
• InChI: InChI=1S/C33H36N2O6/c1-2-40-26(37)15-22-23-16-33(39)25-14-21-10-11-24(36)29-27(21)32(33,12-13-34(25)17-20-8-9-20)30(41-29)28(23)35(31(22)38)18-19-6-4-3-5-7-19/h3-7,10-11,20,25,30,36,38-39H,2,8-9,12-18H2,1H3/t25-,30+,32+,33-/m1/s1
• InChIKey: HKWYAXWRNXVBPN-VWKWMHJASA-N
• XLogP: 3.75
• TPSA: 104.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate?

The IUPAC name of ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate (CID 12041054) is ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate.

What is the SMILES notation for ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate?

The canonical SMILES for ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate is CCOC(=O)Cc1c2c(n(Cc3ccccc3)c1O)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2.

What is the InChIKey of ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate?

The InChIKey is HKWYAXWRNXVBPN-VWKWMHJASA-N. The full InChI is InChI=1S/C33H36N2O6/c1-2-40-26(37)15-22-23-16-33(39)25-14-21-10-11-24(36)29-27(21)32(33,12-13-34(25)17-20-8-9-20)30(41-29)28(23)35(31(22)38)18-19-6-4-3-5-7-19/h3-7,10-11,20,25,30,36,38-39H,2,8-9,12-18H2,1H3/t25-,30+,32+,33-/m1/s1.

What are the key properties of ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate?

ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate has a molecular weight of 556.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S,2S,9R,17R)-7-benzyl-18-(cyclopropylmethyl)-2,6,12-trihydroxy-10-oxa-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),5,11,13,15(21)-pentaen-5-yl]acetate is sourced from PubChem (CID 12041054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).