(2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol

C35H62O5 — CID 163040989

About (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol

(2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol (PubChem CID 163040989) has the molecular formula C35H62O5 and a molecular weight of 562.88 g/mol. Its IUPAC name is (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol.

Molecular Properties

• Compound Name: (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol
• PubChem CID: 163040989
• Molecular Formula: C35H62O5
• Molecular Weight: 562.88 g/mol
• Exact Mass: 562.46
• IUPAC Name: (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol
• SMILES: C[C@H]([C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12)[C@H](O)C[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C35H62O5/c1-21(24(37)19-25(38)30(40)26(39)20-36)22-11-16-32(4)23(22)12-17-34(6)28(32)9-10-29-33(5)15-8-14-31(2,3)27(33)13-18-35(29,34)7/h21-30,36-40H,8-20H2,1-7H3/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,32+,33+,34-,35-/m1/s1
• InChIKey: GCOCCYXYSKCDQJ-OPAVRVTGSA-N
• XLogP: 5.94
• TPSA: 101.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol?

The IUPAC name of (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol (CID 163040989) is (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol.

What is the SMILES notation for (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol?

The canonical SMILES for (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol is C[C@H]([C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12)[C@H](O)C[C@@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol?

The InChIKey is GCOCCYXYSKCDQJ-OPAVRVTGSA-N. The full InChI is InChI=1S/C35H62O5/c1-21(24(37)19-25(38)30(40)26(39)20-36)22-11-16-32(4)23(22)12-17-34(6)28(32)9-10-29-33(5)15-8-14-31(2,3)27(33)13-18-35(29,34)7/h21-30,36-40H,8-20H2,1-7H3/t21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,32+,33+,34-,35-/m1/s1.

What are the key properties of (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol?

(2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol has a molecular weight of 562.88 g/mol, XLogP of 5.94, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,6R,7R)-7-[(3S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-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-1,2,3,4,6-pentol is sourced from PubChem (CID 163040989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).