(2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide

C50H80N4O12 — CID 162957640

About (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide

(2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide (PubChem CID 162957640) has the molecular formula C50H80N4O12 and a molecular weight of 929.21 g/mol. Its IUPAC name is (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide
• PubChem CID: 162957640
• Molecular Formula: C50H80N4O12
• Molecular Weight: 929.21 g/mol
• Exact Mass: 928.58
• IUPAC Name: (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide
• SMILES: COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[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)=C/C=C/C(C)=C\C#N)OC)[C@H](O)C3(C)C)co1)N(C)C
• InChI: InChI=1S/C50H80N4O12/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(63-13)45-46(60)49(8,9)50(66-45)26-39(56)34(6)40(65-50)19-15-18-36-27-64-48(53-36)31(3)21-23-52-47(61)44(59)43(58)37(28-62-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-60H,19,21,23,25-26,28H2,1-13H3,(H,52,61)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
• InChIKey: FRXOVDDVHJLWBQ-YCBIHMBMSA-N
• XLogP: 4.57
• TPSA: 240.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.21
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide?

The IUPAC name of (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide (CID 162957640) is (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide.

What is the SMILES notation for (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide?

The canonical SMILES for (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide is COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[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)=C/C=C/C(C)=C\C#N)OC)[C@H](O)C3(C)C)co1)N(C)C.

What is the InChIKey of (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide?

The InChIKey is FRXOVDDVHJLWBQ-YCBIHMBMSA-N. The full InChI is InChI=1S/C50H80N4O12/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(63-13)45-46(60)49(8,9)50(66-45)26-39(56)34(6)40(65-50)19-15-18-36-27-64-48(53-36)31(3)21-23-52-47(61)44(59)43(58)37(28-62-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-60H,19,21,23,25-26,28H2,1-13H3,(H,52,61)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1.

What are the key properties of (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide?

(2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide has a molecular weight of 929.21 g/mol, XLogP of 4.57, 24 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-N-[(3S)-3-[4-[(E)-3-[(2S,3R,5R,7R,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraenyl]-3,7-dihydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]prop-1-enyl]-1,3-oxazol-2-yl]butyl]-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamide is sourced from PubChem (CID 162957640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).