(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

C36H60O4 — CID 163100831

About (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (PubChem CID 163100831) has the molecular formula C36H60O4 and a molecular weight of 556.87 g/mol. Its IUPAC name is (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol.

Molecular Properties

• Compound Name: (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
• PubChem CID: 163100831
• Molecular Formula: C36H60O4
• Molecular Weight: 556.87 g/mol
• Exact Mass: 556.45
• IUPAC Name: (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
• SMILES: C[C@H](CC[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@]2(C)[C@H]3C=C[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@H]5C=C[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C36H60O4/c1-22(9-10-26(38)31(40)27(39)21-37)24-14-18-33(5)25(24)15-19-35(7)29(33)11-12-30-34(6)17-13-23(2)32(3,4)28(34)16-20-36(30,35)8/h11-12,16,20,22-31,37-40H,9-10,13-15,17-19,21H2,1-8H3/t22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,33+,34+,35-,36-/m1/s1
• InChIKey: QANGUIVKEOUDQS-SXNVHOOPSA-N
• XLogP: 6.77
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.87
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

The IUPAC name of (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (CID 163100831) is (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol.

What is the SMILES notation for (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

The canonical SMILES for (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol is C[C@H](CC[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@]2(C)[C@H]3C=C[C@@H]4[C@@]5(C)CC[C@H](C)C(C)(C)[C@H]5C=C[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

The InChIKey is QANGUIVKEOUDQS-SXNVHOOPSA-N. The full InChI is InChI=1S/C36H60O4/c1-22(9-10-26(38)31(40)27(39)21-37)24-14-18-33(5)25(24)15-19-35(7)29(33)11-12-30-34(6)17-13-23(2)32(3,4)28(34)16-20-36(30,35)8/h11-12,16,20,22-31,37-40H,9-10,13-15,17-19,21H2,1-8H3/t22-,23+,24-,25+,26-,27-,28-,29-,30-,31-,33+,34+,35-,36-/m1/s1.

What are the key properties of (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

(2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol has a molecular weight of 556.87 g/mol, XLogP of 6.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,7R)-7-[(3R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,7a,9,10,11,11b,13a-dodecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol is sourced from PubChem (CID 163100831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).