1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol

C46H80O19 — CID 155221557

About 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol

1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol (PubChem CID 155221557) has the molecular formula C46H80O19 and a molecular weight of 937.13 g/mol. Its IUPAC name is 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol.

Molecular Properties

• Compound Name: 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol
• PubChem CID: 155221557
• Molecular Formula: C46H80O19
• Molecular Weight: 937.13 g/mol
• Exact Mass: 936.53
• IUPAC Name: 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol
• SMILES: CC(CCC(OC1OC(COC(O)C(O)C(O)CO)C(O)C(O)C1OO)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(OO)C(O)C5O)C4(C)C)C3(C)CCC12C
• InChI: InChI=1S/C46H80O19/c1-22(9-13-31(43(4,5)56)63-41-38(65-58)34(52)33(51)28(61-41)21-59-39(55)32(50)26(49)19-47)23-15-16-46(8)29-12-10-24-25(44(29,6)17-18-45(23,46)7)11-14-30(42(24,2)3)62-40-36(54)35(53)37(64-57)27(20-48)60-40/h10,22-23,25-41,47-58H,9,11-21H2,1-8H3
• InChIKey: LEUREVIHWHOLTM-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 307.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.13
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol?

The IUPAC name of 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol (CID 155221557) is 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol.

What is the SMILES notation for 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol?

The canonical SMILES for 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol is CC(CCC(OC1OC(COC(O)C(O)C(O)CO)C(O)C(O)C1OO)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(OO)C(O)C5O)C4(C)C)C3(C)CCC12C.

What is the InChIKey of 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol?

The InChIKey is LEUREVIHWHOLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H80O19/c1-22(9-13-31(43(4,5)56)63-41-38(65-58)34(52)33(51)28(61-41)21-59-39(55)32(50)26(49)19-47)23-15-16-46(8)29-12-10-24-25(44(29,6)17-18-45(23,46)7)11-14-30(42(24,2)3)62-40-36(54)35(53)37(64-57)27(20-48)60-40/h10,22-23,25-41,47-58H,9,11-21H2,1-8H3.

What are the key properties of 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol?

1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol has a molecular weight of 937.13 g/mol, XLogP of 1.20, 18 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-hydroperoxy-6-[6-[3-[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]butane-1,2,3,4-tetrol is sourced from PubChem (CID 155221557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).