(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

C31H52O4 — CID 67001940

About (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (PubChem CID 67001940) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• PubChem CID: 67001940
• Molecular Formula: C31H52O4
• Molecular Weight: 488.75 g/mol
• Exact Mass: 488.39
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES: C=C(CO)[C@@H]1CC[C@]2(COC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C31H52O4/c1-20(17-32)21-9-14-31(19-35-6)16-15-29(4)22(26(21)31)7-8-24-27(2)12-11-25(34)28(3,18-33)23(27)10-13-30(24,29)5/h21-26,32-34H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25?,26+,27-,28?,29+,30+,31+/m0/s1
• InChIKey: PSIGQTGUTVKESP-KNYMMHROSA-N
• XLogP: 5.60
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.75
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
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 (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol (CID 67001940) is (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol.

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is C=C(CO)[C@@H]1CC[C@]2(COC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

The InChIKey is PSIGQTGUTVKESP-KNYMMHROSA-N. The full InChI is InChI=1S/C31H52O4/c1-20(17-32)21-9-14-31(19-35-6)16-15-29(4)22(26(21)31)7-8-24-27(2)12-11-25(34)28(3,18-33)23(27)10-13-30(24,29)5/h21-26,32-34H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25?,26+,27-,28?,29+,30+,31+/m0/s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol?

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol has a molecular weight of 488.75 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-3a-(methoxymethyl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol is sourced from PubChem (CID 67001940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).