(1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate

C34H56O5 — CID 90750588

About (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate

(1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate (PubChem CID 90750588) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate.

Molecular Properties

• Compound Name: (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate
• PubChem CID: 90750588
• Molecular Formula: C34H56O5
• Molecular Weight: 544.82 g/mol
• Exact Mass: 544.41
• IUPAC Name: (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate
• SMILES: C=C(C)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C12.CC(=O)OC(C)=O
• InChI: InChI=1S/C30H50O2.C4H6O3/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7;1-3(5)7-4(2)6/h20-25,31-32H,1,8-18H2,2-7H3;1-2H3/t20?,21?,22?,23?,24-,25?,26+,27-,28-,29+,30+;/m0./s1
• InChIKey: SXBXECAAONIXKZ-MVEQSXRBSA-N
• XLogP: 7.09
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.82
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate?

The IUPAC name of (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate (CID 90750588) is (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate.

What is the SMILES notation for (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate?

The canonical SMILES for (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate is C=C(C)C1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C12.CC(=O)OC(C)=O.

What is the InChIKey of (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate?

The InChIKey is SXBXECAAONIXKZ-MVEQSXRBSA-N. The full InChI is InChI=1S/C30H50O2.C4H6O3/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7;1-3(5)7-4(2)6/h20-25,31-32H,1,8-18H2,2-7H3;1-2H3/t20?,21?,22?,23?,24-,25?,26+,27-,28-,29+,30+;/m0./s1.

What are the key properties of (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate?

(1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate has a molecular weight of 544.82 g/mol, XLogP of 7.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,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-ol;acetyl acetate is sourced from PubChem (CID 90750588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).