(2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol

C30H52O2 — CID 162893844

About (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol

(2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol (PubChem CID 162893844) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol
• PubChem CID: 162893844
• Molecular Formula: C30H52O2
• Molecular Weight: 444.74 g/mol
• Exact Mass: 444.40
• IUPAC Name: (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol
• SMILES: CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H]([C@@](C)(O)CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H52O2/c1-25(2)14-8-15-27(4)22(25)13-18-29(6)24(27)10-9-23-26(3)16-11-21(30(7,32)19-31)20(26)12-17-28(23,29)5/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+,30-/m0/s1
• InChIKey: BEXYZDKHOZFTHZ-BZRYGNOWSA-N
• XLogP: 7.22
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.74
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol?

The IUPAC name of (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol (CID 162893844) is (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol.

What is the SMILES notation for (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol?

The canonical SMILES for (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol is CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H]([C@@](C)(O)CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol?

The InChIKey is BEXYZDKHOZFTHZ-BZRYGNOWSA-N. The full InChI is InChI=1S/C30H52O2/c1-25(2)14-8-15-27(4)22(25)13-18-29(6)24(27)10-9-23-26(3)16-11-21(30(7,32)19-31)20(26)12-17-28(23,29)5/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+,30-/m0/s1.

What are the key properties of (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol?

(2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol has a molecular weight of 444.74 g/mol, XLogP of 7.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,3aS,5aR,5bR,7aS,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]propane-1,2-diol is sourced from PubChem (CID 162893844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).