(1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

C37H47NO14 — CID 124918325

About (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione

(1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione (PubChem CID 124918325) has the molecular formula C37H47NO14 and a molecular weight of 729.78 g/mol. Its IUPAC name is (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione.

Molecular Properties

• Compound Name: (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
• PubChem CID: 124918325
• Molecular Formula: C37H47NO14
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.30
• IUPAC Name: (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
• SMILES: CO[C@@H]1[C@@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](O)[C@H](N(C)C)[C@@H]2O)O[C@@H](C)[C@@H](OC)[C@@]1(C)OC
• InChI: InChI=1S/C37H47NO14/c1-14-31(46-7)37(4,48-9)32(47-8)34(49-14)50-19-13-35(2,45)12-15-10-16-21(26(41)20(15)19)27(42)22-18(39)11-17-29(23(22)25(16)40)51-33-28(43)24(38(5)6)30(44)36(17,3)52-33/h10-11,14,19,24,28,30-34,39,41,43-45H,12-13H2,1-9H3/t14-,19+,24+,28-,30+,31+,32+,33-,34+,35+,36+,37+/m0/s1
• InChIKey: NNEGMXMRXKXKMQ-DDUOADALSA-N
• XLogP: 1.42
• TPSA: 203.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

The IUPAC name of (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione (CID 124918325) is (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione.

What is the SMILES notation for (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

The canonical SMILES for (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione is CO[C@@H]1[C@@H](O[C@@H]2C[C@](C)(O)Cc3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@H]2O[C@@]3(C)[C@H](O)[C@H](N(C)C)[C@@H]2O)O[C@@H](C)[C@@H](OC)[C@@]1(C)OC.

What is the InChIKey of (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

The InChIKey is NNEGMXMRXKXKMQ-DDUOADALSA-N. The full InChI is InChI=1S/C37H47NO14/c1-14-31(46-7)37(4,48-9)32(47-8)34(49-14)50-19-13-35(2,45)12-15-10-16-21(26(41)20(15)19)27(42)22-18(39)11-17-29(23(22)25(16)40)51-33-28(43)24(38(5)6)30(44)36(17,3)52-33/h10-11,14,19,24,28,30-34,39,41,43-45H,12-13H2,1-9H3/t14-,19+,24+,28-,30+,31+,32+,33-,34+,35+,36+,37+/m0/s1.

What are the key properties of (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione?

(1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione has a molecular weight of 729.78 g/mol, XLogP of 1.42, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,12R,21S,22S,23S,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione is sourced from PubChem (CID 124918325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).