acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate

C36H54O9 — CID 15947041

IUPACacetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@]1(CC(=O)C2(C(C)C)CO2)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O
InChIInChI=1S/C36H54O9/c1-21(2)36(19-44-36)27(39)18-35(30(41)43-20-42-22(3)37)17-16-33(8)24(29(35)40)10-11-26-32(7)14-13-28(45-23(4)38)31(5,6)25(32)12-15-34(26,33)9/h21,24-26,28H,10-20H2,1-9H3/t24-,25+,26-,28+,32+,33-,34-,35-,36?/m1/s1
InChIKeyQBDWYTPQYDZOLH-VMKXNBDKSA-N
MW630.82 g/mol
LogP5.99
Rot. Bonds8

About acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate

acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate (PubChem CID 15947041) has the molecular formula C36H54O9 and a molecular weight of 630.82 g/mol. Its IUPAC name is acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
PubChem CID15947041
Molecular FormulaC36H54O9
Molecular Weight630.82 g/mol
Exact Mass630.38
IUPAC Nameacetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
SMILESCC(=O)OCOC(=O)[C@@]1(CC(=O)C2(C(C)C)CO2)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O
InChIInChI=1S/C36H54O9/c1-21(2)36(19-44-36)27(39)18-35(30(41)43-20-42-22(3)37)17-16-33(8)24(29(35)40)10-11-26-32(7)14-13-28(45-23(4)38)31(5,6)25(32)12-15-34(26,33)9/h21,24-26,28H,10-20H2,1-9H3/t24-,25+,26-,28+,32+,33-,34-,35-,36?/m1/s1
InChIKeyQBDWYTPQYDZOLH-VMKXNBDKSA-N
XLogP5.99
TPSA125.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate with MolForge

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Related Compounds

acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(2-methoxy-2-oxoethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate
CID 11353678
2-[(2S,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl]acetic acid
CID 11283770
2,2-dimethylpropanoyloxymethyl (3aR,5aR,5bR,7aR,11aR,11bR,13aS)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxylate
CID 91276936
(2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 90996438
[(3aR,5aR,5bR,7aR,9S,11aR,11bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 142285470
acetyloxymethyl (2S,4aS,4bR,10aR)-8-acetyloxy-2-(acetyloxymethyl)-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11-decahydrochrysene-2-carboxylate
CID 10144719
(2S,4aR,8S,10aR)-2-(acetyloxymethyl)-8-hydroxy-4a,4b,7,7,10a-pentamethyl-1-oxo-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
CID 142097908
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a,5a,5b,8,8,11a-hexamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 58206611
[(3aR,5aR,5bR,9S,11aR)-5a,5b,8,8,11a-pentamethyl-3a-(methylcarbamoyl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 143827064
[(3S,4aR,6aS,6aR,6bR,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 163033864
[(3aR,5aR,5bR,9S,11aR)-3a-(cyclopropylmethoxycarbonylamino)-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl] acetate
CID 58206390
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?
The IUPAC name of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate (CID 15947041) is acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate.
What is the SMILES notation for acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?
The canonical SMILES for acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate is CC(=O)OCOC(=O)[C@@]1(CC(=O)C2(C(C)C)CO2)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=O.
What is the InChIKey of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?
The InChIKey is QBDWYTPQYDZOLH-VMKXNBDKSA-N. The full InChI is InChI=1S/C36H54O9/c1-21(2)36(19-44-36)27(39)18-35(30(41)43-20-42-22(3)37)17-16-33(8)24(29(35)40)10-11-26-32(7)14-13-28(45-23(4)38)31(5,6)25(32)12-15-34(26,33)9/h21,24-26,28H,10-20H2,1-9H3/t24-,25+,26-,28+,32+,33-,34-,35-,36?/m1/s1.
What are the key properties of acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate?
acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate has a molecular weight of 630.82 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl (2R,4aR,4bR,6aR,8S,10aR,10bR,12aS)-8-acetyloxy-4a,4b,7,7,10a-pentamethyl-1-oxo-2-[2-oxo-2-(2-propan-2-yloxiran-2-yl)ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylate is sourced from PubChem (CID 15947041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).