[5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol

C25H37NO4 — CID 58975906

About [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol

[5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol (PubChem CID 58975906) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol
• PubChem CID: 58975906
• Molecular Formula: C25H37NO4
• Molecular Weight: 415.57 g/mol
• Exact Mass: 415.27
• IUPAC Name: [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol
• SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(CO)=C(c3ccc(CO)nc3CO)C[C@@H]21
• InChI: InChI=1S/C25H37NO4/c1-23(2)9-5-10-24(3)21(23)8-11-25(4)22(24)12-18(20(15-29)30-25)17-7-6-16(13-27)26-19(17)14-28/h6-7,21-22,27-29H,5,8-15H2,1-4H3/t21-,22-,24-,25+/m0/s1
• InChIKey: CTTNJUTYJIQYQO-OPBMBUAESA-N
• XLogP: 4.19
• TPSA: 82.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol?

The IUPAC name of [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol (CID 58975906) is [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol.

What is the SMILES notation for [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol?

The canonical SMILES for [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol is CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(CO)=C(c3ccc(CO)nc3CO)C[C@@H]21.

What is the InChIKey of [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol?

The InChIKey is CTTNJUTYJIQYQO-OPBMBUAESA-N. The full InChI is InChI=1S/C25H37NO4/c1-23(2)9-5-10-24(3)21(23)8-11-25(4)22(24)12-18(20(15-29)30-25)17-7-6-16(13-27)26-19(17)14-28/h6-7,21-22,27-29H,5,8-15H2,1-4H3/t21-,22-,24-,25+/m0/s1.

What are the key properties of [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol?

[5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol has a molecular weight of 415.57 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4aR,6aS,10aS,10bS)-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]-6-(hydroxymethyl)-2-pyridinyl]methanol is sourced from PubChem (CID 58975906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).