[(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate

C50H83N4O16P — CID 162952470

About [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate

[(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate (PubChem CID 162952470) has the molecular formula C50H83N4O16P and a molecular weight of 1027.20 g/mol. Its IUPAC name is [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
• PubChem CID: 162952470
• Molecular Formula: C50H83N4O16P
• Molecular Weight: 1027.20 g/mol
• Exact Mass: 1026.55
• IUPAC Name: [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
• SMILES: COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC(N)=O)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C
• InChI: InChI=1S/C50H83N4O16P/c1-28(22-41(51)57)16-14-17-29(2)31(4)23-32(5)42(58)34(7)37(55)24-40(66-13)45-46(70-71(62,63)64)49(8,9)50(69-45)25-38(56)33(6)39(68-50)19-15-18-35-26-67-48(53-35)30(3)20-21-52-47(61)44(60)43(59)36(27-65-12)54(10)11/h14-18,22-23,26,30,32-34,36-40,42-46,55-56,58-60H,19-21,24-25,27H2,1-13H3,(H2,51,57)(H,52,61)(H2,62,63,64)/t30-,32+,33-,34-,36-,37-,38+,39-,40-,42+,43-,44-,45+,46-,50+/m0/s1
• InChIKey: GTJWBKWRZBNEEQ-CCMISTPCSA-N
• XLogP: 3.65
• TPSA: 306.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.20
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate (CID 162952470) is [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate is COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(C=CC[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C(C)=CC=CC(C)=CC(N)=O)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C.

What is the InChIKey of [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate?

The InChIKey is GTJWBKWRZBNEEQ-CCMISTPCSA-N. The full InChI is InChI=1S/C50H83N4O16P/c1-28(22-41(51)57)16-14-17-29(2)31(4)23-32(5)42(58)34(7)37(55)24-40(66-13)45-46(70-71(62,63)64)49(8,9)50(69-45)25-38(56)33(6)39(68-50)19-15-18-35-26-67-48(53-35)30(3)20-21-52-47(61)44(60)43(59)36(27-65-12)54(10)11/h14-18,22-23,26,30,32-34,36-40,42-46,55-56,58-60H,19-21,24-25,27H2,1-13H3,(H2,51,57)(H,52,61)(H2,62,63,64)/t30-,32+,33-,34-,36-,37-,38+,39-,40-,42+,43-,44-,45+,46-,50+/m0/s1.

What are the key properties of [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate?

[(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate has a molecular weight of 1027.20 g/mol, XLogP of 3.65, 27 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[3-[2-[(2S)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]butan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-7-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 162952470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).