[(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate

C54H89NO15 — CID 171492646

About [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate

[(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate (PubChem CID 171492646) has the molecular formula C54H89NO15 and a molecular weight of 992.30 g/mol. Its IUPAC name is [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate
• PubChem CID: 171492646
• Molecular Formula: C54H89NO15
• Molecular Weight: 992.30 g/mol
• Exact Mass: 991.62
• IUPAC Name: [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate
• SMILES: C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@@H]2C[C@H](OC(=O)CCCCCCCC)[C@@H](OC(N)=O)[C@H](C)O2)[C@@H]1C
• InChI: InChI=1S/C54H89NO15/c1-14-16-17-18-19-20-25-45(56)66-42-29-46(65-39(11)51(42)69-53(55)61)67-44-30-54(62,70-40(22-15-2)35(44)7)38(10)49(59)37(9)50-41(63-12)24-21-23-31(3)26-33(5)47(57)36(8)48(58)34(6)27-32(4)28-43(64-13)52(60)68-50/h15,21-24,27-28,33-42,44,46-51,57-59,62H,14,16-20,25-26,29-30H2,1-13H3,(H2,55,61)/b22-15+,24-21+,31-23+,32-27+,43-28-/t33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,44-,46-,47+,48-,49-,50-,51+,54-/m1/s1
• InChIKey: FNLRZVFGNNPMCN-LWEJKMDUSA-N
• XLogP: 7.90
• TPSA: 231.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.30
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate?

The IUPAC name of [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate (CID 171492646) is [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate.

What is the SMILES notation for [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate?

The canonical SMILES for [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate is C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C/C=C/[C@@H]2OC)C[C@@H](O[C@@H]2C[C@H](OC(=O)CCCCCCCC)[C@@H](OC(N)=O)[C@H](C)O2)[C@@H]1C.

What is the InChIKey of [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate?

The InChIKey is FNLRZVFGNNPMCN-LWEJKMDUSA-N. The full InChI is InChI=1S/C54H89NO15/c1-14-16-17-18-19-20-25-45(56)66-42-29-46(65-39(11)51(42)69-53(55)61)67-44-30-54(62,70-40(22-15-2)35(44)7)38(10)49(59)37(9)50-41(63-12)24-21-23-31(3)26-33(5)47(57)36(8)48(58)34(6)27-32(4)28-43(64-13)52(60)68-50/h15,21-24,27-28,33-42,44,46-51,57-59,62H,14,16-20,25-26,29-30H2,1-13H3,(H2,55,61)/b22-15+,24-21+,31-23+,32-27+,43-28-/t33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,44-,46-,47+,48-,49-,50-,51+,54-/m1/s1.

What are the key properties of [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate?

[(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate has a molecular weight of 992.30 g/mol, XLogP of 7.90, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,6S)-3-carbamoyloxy-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-10,12-dihydroxy-3,17-dimethoxy-7,9,11,13,15-pentamethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-2-methyloxan-4-yl] nonanoate is sourced from PubChem (CID 171492646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).