[(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate

C39H60O7 — CID 139428220

About [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate

[(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 139428220) has the molecular formula C39H60O7 and a molecular weight of 640.90 g/mol. Its IUPAC name is [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 139428220
• Molecular Formula: C39H60O7
• Molecular Weight: 640.90 g/mol
• Exact Mass: 640.43
• IUPAC Name: [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@](C)(CCC4C(C)(C)[C@@H](O)CC[C@@]43C)C1C[C@H]2O
• InChI: InChI=1S/C39H60O7/c1-11-22(3)33(43)45-31-32(46-34(44)23(4)12-2)39(21-40)26(20-35(31,5)6)24-13-14-28-37(9,25(24)19-30(39)42)17-15-27-36(7,8)29(41)16-18-38(27,28)10/h11-13,25-32,40-42H,14-21H2,1-10H3/b22-11-,23-12-/t25?,26?,27?,28?,29-,30+,31-,32-,37-,38-,39-/m0/s1
• InChIKey: NXEGZKYRYXBVOQ-YCXWGSDBSA-N
• XLogP: 6.70
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.90
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate (CID 139428220) is [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@](C)(CCC4C(C)(C)[C@@H](O)CC[C@@]43C)C1C[C@H]2O.

What is the InChIKey of [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is NXEGZKYRYXBVOQ-YCXWGSDBSA-N. The full InChI is InChI=1S/C39H60O7/c1-11-22(3)33(43)45-31-32(46-34(44)23(4)12-2)39(21-40)26(20-35(31,5)6)24-13-14-28-37(9,25(24)19-30(39)42)17-15-27-36(7,8)29(41)16-18-38(27,28)10/h11-13,25-32,40-42H,14-21H2,1-10H3/b22-11-,23-12-/t25?,26?,27?,28?,29-,30+,31-,32-,37-,38-,39-/m0/s1.

What are the key properties of [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate?

[(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 640.90 g/mol, XLogP of 6.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,4aR,5R,6bR,10S,12aR)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 139428220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).