N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide

C46H75NO17 — CID 163023885

About N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide

N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide (PubChem CID 163023885) has the molecular formula C46H75NO17 and a molecular weight of 914.10 g/mol. Its IUPAC name is N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide
• PubChem CID: 163023885
• Molecular Formula: C46H75NO17
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.50
• IUPAC Name: N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide
• SMILES: CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1[C@@H](O)C[C@@H]2[C@H]3CC=C4C[C@H](O[C@H]5O[C@@H](CO[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C
• InChI: InChI=1S/C46H75NO17/c1-20(17-47-23(4)48)7-10-29(49)21(2)33-30(50)16-28-26-9-8-24-15-25(11-13-45(24,5)27(26)12-14-46(28,33)6)62-44-41(64-43-39(57)35(53)31(51)18-59-43)38(56)36(54)32(63-44)19-60-42-40(58)37(55)34(52)22(3)61-42/h8,20-22,25-28,30-44,50-58H,7,9-19H2,1-6H3,(H,47,48)/t20-,21+,22+,25-,26+,27+,28-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44+,45+,46-/m1/s1
• InChIKey: VRXRNNYHJGBIRC-CVXTURQDSA-N
• XLogP: -0.21
• TPSA: 283.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.10
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

The IUPAC name of N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide (CID 163023885) is N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide.

What is the SMILES notation for N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

The canonical SMILES for N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide is CC(=O)NC[C@H](C)CCC(=O)[C@H](C)[C@@H]1[C@@H](O)C[C@@H]2[C@H]3CC=C4C[C@H](O[C@H]5O[C@@H](CO[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]12C.

What is the InChIKey of N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

The InChIKey is VRXRNNYHJGBIRC-CVXTURQDSA-N. The full InChI is InChI=1S/C46H75NO17/c1-20(17-47-23(4)48)7-10-29(49)21(2)33-30(50)16-28-26-9-8-24-15-25(11-13-45(24,5)27(26)12-14-46(28,33)6)62-44-41(64-43-39(57)35(53)31(51)18-59-43)38(56)36(54)32(63-44)19-60-42-40(58)37(55)34(52)22(3)61-42/h8,20-22,25-28,30-44,50-58H,7,9-19H2,1-6H3,(H,47,48)/t20-,21+,22+,25-,26+,27+,28-,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44+,45+,46-/m1/s1.

What are the key properties of N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide?

N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide has a molecular weight of 914.10 g/mol, XLogP of -0.21, 14 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,6R)-6-[(3R,8R,9S,10R,13R,14R,16S,17S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptyl]acetamide is sourced from PubChem (CID 163023885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).