[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate

C32H54O4 — CID 71714261

IUPAC[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@](C)(CC[C@@H](C)[C@@]4(C)O)CC[C@]32C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]12
InChIInChI=1S/C32H54O4/c1-19-12-14-28(5)16-17-30(7)21(25(28)32(19,9)35)10-11-23-29(6)15-13-24(34)27(3,4)26(29)22(36-20(2)33)18-31(23,30)8/h19,21-26,34-35H,10-18H2,1-9H3/t19-,21-,22-,23-,24+,25+,26+,28-,29-,30-,31-,32-/m1/s1
InChIKeyAAHVEEGVIHRSSC-YLLCLYONSA-N
MW502.78 g/mol
LogP6.76
Rot. Bonds1

About [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate

[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate (PubChem CID 71714261) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate
PubChem CID71714261
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@](C)(CC[C@@H](C)[C@@]4(C)O)CC[C@]32C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]12
InChIInChI=1S/C32H54O4/c1-19-12-14-28(5)16-17-30(7)21(25(28)32(19,9)35)10-11-23-29(6)15-13-24(34)27(3,4)26(29)22(36-20(2)33)18-31(23,30)8/h19,21-26,34-35H,10-18H2,1-9H3/t19-,21-,22-,23-,24+,25+,26+,28-,29-,30-,31-,32-/m1/s1
InChIKeyAAHVEEGVIHRSSC-YLLCLYONSA-N
XLogP6.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate with MolForge

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Related Compounds

(1R,3aR,5aR,5bR,7R,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol
CID 162980765
(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol
CID 22296851
1-[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone
CID 138113890
[(1R,4S,10S,11S)-6,13-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 59284374
(1R,3aR,5aS,5bR,7aR,9S,11aR,11bS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 177107865
(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-(trideuteriomethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 23659583
(4aS,6aR,6aS,6bR,8S,8aR,10S,12aR,14bS)-8-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102117094
[(3aR,5bR,9S,11aR,13aR)-3a,5a,5b,8,8,11a-hexamethyl-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-yl] acetate
CID 5319106
[(1R,3aR,5aR,5bR,9S,11aR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-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-yl] acetate
CID 73440799
[(1R,3aS,5aR,5bS,7aS,9R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-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-yl] acetate
CID 124900261
[(5aR,7aR,9R)-3a,5a,5b,8,8,11a-hexamethyl-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-yl] acetate
CID 25199883
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate?
The IUPAC name of [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate (CID 71714261) is [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate.
What is the SMILES notation for [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate?
The canonical SMILES for [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@](C)(CC[C@@H](C)[C@@]4(C)O)CC[C@]32C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]12.
What is the InChIKey of [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate?
The InChIKey is AAHVEEGVIHRSSC-YLLCLYONSA-N. The full InChI is InChI=1S/C32H54O4/c1-19-12-14-28(5)16-17-30(7)21(25(28)32(19,9)35)10-11-23-29(6)15-13-24(34)27(3,4)26(29)22(36-20(2)33)18-31(23,30)8/h19,21-26,34-35H,10-18H2,1-9H3/t19-,21-,22-,23-,24+,25+,26+,28-,29-,30-,31-,32-/m1/s1.
What are the key properties of [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate?
[(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate has a molecular weight of 502.78 g/mol, XLogP of 6.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,5R,6aR,6aR,6bR,8aR,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,11,12a,13,14,14a-hexadecahydropicen-5-yl] acetate is sourced from PubChem (CID 71714261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).