2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C44H75NO11 — CID 58091678

About 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 58091678) has the molecular formula C44H75NO11 and a molecular weight of 794.08 g/mol. Its IUPAC name is 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 58091678
• Molecular Formula: C44H75NO11
• Molecular Weight: 794.08 g/mol
• Exact Mass: 793.53
• IUPAC Name: 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CCO[C@@H]1C(C)C(O)OC(CO)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(=O)CO[C@@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
• InChI: InChI=1S/C44H75NO11/c1-8-52-39-26(5)41(51)54-34(22-47)40(39)56-42-36(38(50)37(49)33(21-46)55-42)45-35(48)23-53-28-16-18-43(6)27(20-28)12-13-29-31-15-14-30(25(4)11-9-10-24(2)3)44(31,7)19-17-32(29)43/h12,24-26,28-34,36-42,46-47,49-51H,8-11,13-23H2,1-7H3,(H,45,48)/t25-,26?,28-,29?,30-,31?,32?,33?,34?,36?,37+,38-,39-,40+,41?,42+,43+,44-/m1/s1
• InChIKey: BCSHGJNYAVGKDS-JUVLUXPJSA-N
• XLogP: 4.47
• TPSA: 176.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.08
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 58091678) is 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCO[C@@H]1C(C)C(O)OC(CO)[C@@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(=O)CO[C@@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.

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

The InChIKey is BCSHGJNYAVGKDS-JUVLUXPJSA-N. The full InChI is InChI=1S/C44H75NO11/c1-8-52-39-26(5)41(51)54-34(22-47)40(39)56-42-36(38(50)37(49)33(21-46)55-42)45-35(48)23-53-28-16-18-43(6)27(20-28)12-13-29-31-15-14-30(25(4)11-9-10-24(2)3)44(31,7)19-17-32(29)43/h12,24-26,28-34,36-42,46-47,49-51H,8-11,13-23H2,1-7H3,(H,45,48)/t25-,26?,28-,29?,30-,31?,32?,33?,34?,36?,37+,38-,39-,40+,41?,42+,43+,44-/m1/s1.

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

2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 794.08 g/mol, XLogP of 4.47, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-[(2S,4R,5R)-2-[(3R,4R)-4-ethoxy-6-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 58091678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).