(2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol

C36H60O6 — CID 70070619

About (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol

(2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol (PubChem CID 70070619) has the molecular formula C36H60O6 and a molecular weight of 588.87 g/mol. Its IUPAC name is (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol.

Molecular Properties

• Compound Name: (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol
• PubChem CID: 70070619
• Molecular Formula: C36H60O6
• Molecular Weight: 588.87 g/mol
• Exact Mass: 588.44
• IUPAC Name: (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol
• SMILES: C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6C[C@@H](O)O[C@@H](CO)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H60O6/c1-21(2)22-10-15-36(20-38)17-16-34(6)23(30(22)36)8-9-27-33(5)13-12-28(32(3,4)26(33)11-14-35(27,34)7)41-24-18-29(39)42-25(19-37)31(24)40/h22-31,37-40H,1,8-20H2,2-7H3/t22-,23+,24+,25-,26-,27+,28?,29-,30+,31-,33-,34+,35+,36+/m0/s1
• InChIKey: CGHNERISQKDZSA-RQNJBDEXSA-N
• XLogP: 5.85
• TPSA: 99.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.87
LogP ≤ 5	5.85
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 (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol?

The IUPAC name of (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol (CID 70070619) is (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol.

What is the SMILES notation for (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol?

The canonical SMILES for (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol is C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O[C@@H]6C[C@@H](O)O[C@@H](CO)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol?

The InChIKey is CGHNERISQKDZSA-RQNJBDEXSA-N. The full InChI is InChI=1S/C36H60O6/c1-21(2)22-10-15-36(20-38)17-16-34(6)23(30(22)36)8-9-27-33(5)13-12-28(32(3,4)26(33)11-14-35(27,34)7)41-24-18-29(39)42-25(19-37)31(24)40/h22-31,37-40H,1,8-20H2,2-7H3/t22-,23+,24+,25-,26-,27+,28?,29-,30+,31-,33-,34+,35+,36+/m0/s1.

What are the key properties of (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol?

(2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol has a molecular weight of 588.87 g/mol, XLogP of 5.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S,6S)-4-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-2,5-diol is sourced from PubChem (CID 70070619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).