2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C33H54O6 — CID 78118151

About 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78118151) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 78118151
• Molecular Formula: C33H54O6
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.39
• IUPAC Name: 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)C1CCC(C)C2C1CC1C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C33H54O6/c1-17(2)21-8-6-18(3)27-23(21)15-25-22-9-7-19-14-20(10-12-32(19,4)24(22)11-13-33(25,27)5)38-31-30(37)29(36)28(35)26(16-34)39-31/h7,17-18,20-31,34-37H,6,8-16H2,1-5H3
• InChIKey: AKIYANINFFCMFR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78118151) is 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)C1CCC(C)C2C1CC1C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is AKIYANINFFCMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O6/c1-17(2)21-8-6-18(3)27-23(21)15-25-22-9-7-19-14-20(10-12-32(19,4)24(22)11-13-33(25,27)5)38-31-30(37)29(36)28(35)26(16-34)39-31/h7,17-18,20-31,34-37H,6,8-16H2,1-5H3.

What are the key properties of 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 546.79 g/mol, XLogP of 4.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78118151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).