(2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

C35H62O6 — CID 101209711

About (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol

(2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (PubChem CID 101209711) has the molecular formula C35H62O6 and a molecular weight of 578.88 g/mol. Its IUPAC name is (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol.

Molecular Properties

• Compound Name: (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
• PubChem CID: 101209711
• Molecular Formula: C35H62O6
• Molecular Weight: 578.88 g/mol
• Exact Mass: 578.45
• IUPAC Name: (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol
• SMILES: CC(CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C35H62O6/c1-20(9-10-23(37)28(41)26(40)19-36)21-11-15-32(4)22(21)12-16-34(6)27(32)17-24(38)30-33(5)14-8-13-31(2,3)29(33)25(39)18-35(30,34)7/h20-30,36-41H,8-19H2,1-7H3/t20?,21-,22+,23-,24-,25+,26+,27-,28-,29+,30-,32+,33+,34-,35-/m1/s1
• InChIKey: SOEMYPMZGSJPGS-XBWIFVCPSA-N
• XLogP: 4.91
• TPSA: 121.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

The IUPAC name of (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol (CID 101209711) is (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol.

What is the SMILES notation for (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

The canonical SMILES for (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol is CC(CC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

The InChIKey is SOEMYPMZGSJPGS-XBWIFVCPSA-N. The full InChI is InChI=1S/C35H62O6/c1-20(9-10-23(37)28(41)26(40)19-36)21-11-15-32(4)22(21)12-16-34(6)27(32)17-24(38)30-33(5)14-8-13-31(2,3)29(33)25(39)18-35(30,34)7/h20-30,36-41H,8-19H2,1-7H3/t20?,21-,22+,23-,24-,25+,26+,27-,28-,29+,30-,32+,33+,34-,35-/m1/s1.

What are the key properties of (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol?

(2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol has a molecular weight of 578.88 g/mol, XLogP of 4.91, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-7-[(3R,3aS,5aR,5bR,7S,7aS,11aS,11bR,12R,13aR,13bS)-7,12-dihydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]octane-1,2,3,4-tetrol is sourced from PubChem (CID 101209711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).