[1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid

C34H47N2O9P — CID 59617595

About [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid

[1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid (PubChem CID 59617595) has the molecular formula C34H47N2O9P and a molecular weight of 658.73 g/mol. Its IUPAC name is [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid
• PubChem CID: 59617595
• Molecular Formula: C34H47N2O9P
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.30
• IUPAC Name: [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid
• SMILES: CCC1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)P(=O)(O)O
• InChI: InChI=1S/C34H47N2O9P/c1-6-23-18-34(23,46(40,41)42)19-28(37)27-16-24-20-36(27)32(39)26(33(2,3)4)17-30(38)44-13-9-7-8-10-22-14-25-21(15-29(22)43-5)11-12-35-31(25)45-24/h11-12,14-15,23-24,26-27H,6-10,13,16-20H2,1-5H3,(H2,40,41,42)/t23?,24-,26-,27+,34?/m1/s1
• InChIKey: ZIZJIGFIDRLROY-UBYLPNTJSA-N
• XLogP: 5.22
• TPSA: 152.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid?

The IUPAC name of [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid (CID 59617595) is [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid.

What is the SMILES notation for [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid?

The canonical SMILES for [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid is CCC1CC1(CC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)CC(=O)OCCCCCc1cc3c(nccc3cc1OC)O2)P(=O)(O)O.

What is the InChIKey of [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid?

The InChIKey is ZIZJIGFIDRLROY-UBYLPNTJSA-N. The full InChI is InChI=1S/C34H47N2O9P/c1-6-23-18-34(23,46(40,41)42)19-28(37)27-16-24-20-36(27)32(39)26(33(2,3)4)17-30(38)44-13-9-7-8-10-22-14-25-21(15-29(22)43-5)11-12-35-31(25)45-24/h11-12,14-15,23-24,26-27H,6-10,13,16-20H2,1-5H3,(H2,40,41,42)/t23?,24-,26-,27+,34?/m1/s1.

What are the key properties of [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid?

[1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid has a molecular weight of 658.73 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(3R,5S,8S)-8-tert-butyl-18-methoxy-7,10-dioxo-2,11-dioxa-6,23-diazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17,19,21,24-pentaen-5-yl]-2-oxoethyl]-2-ethylcyclopropyl]phosphonic acid is sourced from PubChem (CID 59617595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).