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

C30H46O7 — CID 11283770

IUPAC2-[(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
SMILESCC(=O)OC[C@@]1(CC(=O)O)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/C30H46O7/c1-18(31)36-17-30(16-24(33)34)15-14-28(6)20(25(30)35)8-9-22-27(5)12-11-23(37-19(2)32)26(3,4)21(27)10-13-29(22,28)7/h20-23H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
InChIKeyXECJPIZMDWIMNV-JZQYXDLISA-N
MW518.69 g/mol
LogP5.58
Rot. Bonds5

About 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

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 (PubChem CID 11283770) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11283770
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name2-[(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
SMILESCC(=O)OC[C@@]1(CC(=O)O)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/C30H46O7/c1-18(31)36-17-30(16-24(33)34)15-14-28(6)20(25(30)35)8-9-22-27(5)12-11-23(37-19(2)32)26(3,4)21(27)10-13-29(22,28)7/h20-23H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
InChIKeyXECJPIZMDWIMNV-JZQYXDLISA-N
XLogP5.58
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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
[(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
(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
(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
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
[(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
[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-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 124512251
[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-acetyloxy-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 137325773
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bS)-9-acetyloxy-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 163012330
[(1R,3aS,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-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 124898896
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC[C@@]1(CC(=O)O)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 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?
The InChIKey is XECJPIZMDWIMNV-JZQYXDLISA-N. The full InChI is InChI=1S/C30H46O7/c1-18(31)36-17-30(16-24(33)34)15-14-28(6)20(25(30)35)8-9-22-27(5)12-11-23(37-19(2)32)26(3,4)21(27)10-13-29(22,28)7/h20-23H,8-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.69 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11283770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).