[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate

C43H64N2O11 — CID 71496990

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71496990) has the molecular formula C43H64N2O11 and a molecular weight of 784.99 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 71496990
• Molecular Formula: C43H64N2O11
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.45
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@H](NC(=O)NC2CC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C43H64N2O11/c1-22-12-17-43(51-20-22)23(2)35-33(56-43)19-32-30-11-8-27-18-29(13-15-41(27,6)31(30)14-16-42(32,35)7)54-39-36(45-40(49)44-28-9-10-28)38(53-26(5)48)37(52-25(4)47)34(55-39)21-50-24(3)46/h8,22-23,28-39H,9-21H2,1-7H3,(H2,44,45,49)/t22-,23+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43-/m1/s1
• InChIKey: QZSCHSNWYOPGFN-WUQQKUARSA-N
• XLogP: 5.72
• TPSA: 156.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate (CID 71496990) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@H](NC(=O)NC2CC2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is QZSCHSNWYOPGFN-WUQQKUARSA-N. The full InChI is InChI=1S/C43H64N2O11/c1-22-12-17-43(51-20-22)23(2)35-33(56-43)19-32-30-11-8-27-18-29(13-15-41(27,6)31(30)14-16-42(32,35)7)54-39-36(45-40(49)44-28-9-10-28)38(53-26(5)48)37(52-25(4)47)34(55-39)21-50-24(3)46/h8,22-23,28-39H,9-21H2,1-7H3,(H2,44,45,49)/t22-,23+,29+,30-,31+,32+,33+,34-,35+,36-,37-,38-,39-,41+,42+,43-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 784.99 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(cyclopropylcarbamoylamino)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71496990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).