[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

C30H50O4 — CID 6917471

IUPAC[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](C(C)C)[C@@H]1C1CC[C@H]3[C@@](C)(CCC4[C@](C)(O)[C@H](O)CC[C@@]43C)[C@@H]1CC2
InChIInChI=1S/C30H50O4/c1-18(2)20-9-15-30(17-34-19(3)31)16-10-22-21(26(20)30)7-8-23-27(22,4)13-11-24-28(23,5)14-12-25(32)29(24,6)33/h18,20-26,32-33H,7-17H2,1-6H3/t20-,21?,22-,23+,24?,25-,26-,27+,28-,29+,30-/m1/s1
InChIKeyLIZWETUQRWLVOJ-LYRPTNSZSA-N
MW474.73 g/mol
LogP5.98
Rot. Bonds3

About [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate (PubChem CID 6917471) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
PubChem CID6917471
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CC[C@H](C(C)C)[C@@H]1C1CC[C@H]3[C@@](C)(CCC4[C@](C)(O)[C@H](O)CC[C@@]43C)[C@@H]1CC2
InChIInChI=1S/C30H50O4/c1-18(2)20-9-15-30(17-34-19(3)31)16-10-22-21(26(20)30)7-8-23-27(22,4)13-11-24-28(23,5)14-12-25(32)29(24,6)33/h18,20-26,32-33H,7-17H2,1-6H3/t20-,21?,22-,23+,24?,25-,26-,27+,28-,29+,30-/m1/s1
InChIKeyLIZWETUQRWLVOJ-LYRPTNSZSA-N
XLogP5.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bR)-9-acetyloxy-1-[(1S)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 11944896
methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 123741104
1-(1-hydroxypropan-2-yl)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 145495387
[(5aR,5bR,11aR)-9-hydroxy-5a,5b,8,8,11a-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-3a-yl]methyl acetate
CID 46397465
[(1R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicen-4a-yl]methyl acetate
CID 24754479
[9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-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-3a-yl]methyl acetate
CID 90728245
3a-(hydroxymethyl)-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol;ethane;propane
CID 143563743
[(1S,3aR,5aS,5bS,7aR,9S,11aS,11bS,13aS,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 99565747
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 163040584
4-[2-[(1S,3aR,5aR,5bR,7aS,9R,11aR,11bR,13aS,13bS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethoxy]-4-oxobutanoic acid
CID 124914616
[(4R)-4-[(3R,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bS)-5a,5b,8,8,9,11a,13b-heptamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]pentyl] acetate
CID 162980794
(2,4b,7,10a-tetramethyl-8-oxo-1-propyl-1,3,4,4a,5,6,6a,7,9,10,10b,11,12,12a-tetradecahydrochrysen-2-yl)methyl acetate
CID 143591284

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The IUPAC name of [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate (CID 6917471) is [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate.
What is the SMILES notation for [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The canonical SMILES for [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate is CC(=O)OC[C@]12CC[C@H](C(C)C)[C@@H]1C1CC[C@H]3[C@@](C)(CCC4[C@](C)(O)[C@H](O)CC[C@@]43C)[C@@H]1CC2.
What is the InChIKey of [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
The InChIKey is LIZWETUQRWLVOJ-LYRPTNSZSA-N. The full InChI is InChI=1S/C30H50O4/c1-18(2)20-9-15-30(17-34-19(3)31)16-10-22-21(26(20)30)7-8-23-27(22,4)13-11-24-28(23,5)14-12-25(32)29(24,6)33/h18,20-26,32-33H,7-17H2,1-6H3/t20-,21?,22-,23+,24?,25-,26-,27+,28-,29+,30-/m1/s1.
What are the key properties of [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate?
[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate has a molecular weight of 474.73 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate is sourced from PubChem (CID 6917471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).