tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate

C44H69N3O10 — CID 175971724

About tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate

tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate (PubChem CID 175971724) has the molecular formula C44H69N3O10 and a molecular weight of 800.05 g/mol. Its IUPAC name is tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate
• PubChem CID: 175971724
• Molecular Formula: C44H69N3O10
• Molecular Weight: 800.05 g/mol
• Exact Mass: 799.50
• IUPAC Name: tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate
• SMILES: C=CC[C@]1(C)C(=O)OCC2(CCN(C(=O)OC(C)(C)C)CC2)N(C)C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@H](C)C1=O
• InChI: InChI=1S/C44H69N3O10/c1-14-20-42(8)35(48)31(4)36(56-38-34(33(45(10)11)25-30(3)54-38)55-37(49)32-18-16-15-17-19-32)43(9,52-13)26-29(2)27-46(12)44(28-53-39(42)50)21-23-47(24-22-44)40(51)57-41(5,6)7/h14-19,29-31,33-34,36,38H,1,20-28H2,2-13H3/t29-,30-,31+,33+,34-,36-,38+,42+,43-/m1/s1
• InChIKey: XCPBQSFLBKPRCU-CAIZMFJCSA-N
• XLogP: 6.14
• TPSA: 133.38 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.05
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate?

The IUPAC name of tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate (CID 175971724) is tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate.

What is the SMILES notation for tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate?

The canonical SMILES for tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate is C=CC[C@]1(C)C(=O)OCC2(CCN(C(=O)OC(C)(C)C)CC2)N(C)C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@H](C)C1=O.

What is the InChIKey of tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate?

The InChIKey is XCPBQSFLBKPRCU-CAIZMFJCSA-N. The full InChI is InChI=1S/C44H69N3O10/c1-14-20-42(8)35(48)31(4)36(56-38-34(33(45(10)11)25-30(3)54-38)55-37(49)32-18-16-15-17-19-32)43(9,52-13)26-29(2)27-46(12)44(28-53-39(42)50)21-23-47(24-22-44)40(51)57-41(5,6)7/h14-19,29-31,33-34,36,38H,1,20-28H2,2-13H3/t29-,30-,31+,33+,34-,36-,38+,42+,43-/m1/s1.

What are the key properties of tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate?

tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate has a molecular weight of 800.05 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (9R,11R,12R,13R,15S)-12-[(2S,3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-11-methoxy-7,9,11,13,15-pentamethyl-14,16-dioxo-15-prop-2-enyl-17-oxa-3,7-diazaspiro[5.12]octadecane-3-carboxylate is sourced from PubChem (CID 175971724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).