methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate

C32H54O4 — CID 565450

IUPACmethyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate
SMILESCOC(=O)CC1C(C)(C(C)C(=O)OC)CCC2C1(C)CCC1(C)C3CC(C)(C)CCC3(C)CCC21C
InChIInChI=1S/C32H54O4/c1-21(26(34)36-10)29(5)12-11-22-30(6,23(29)19-25(33)35-9)16-18-32(8)24-20-27(2,3)13-14-28(24,4)15-17-31(22,32)7/h21-24H,11-20H2,1-10H3
InChIKeyCYTUCTBTICNVAN-UHFFFAOYSA-N
MW502.78 g/mol
LogP7.83
Rot. Bonds4

About methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate

methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate (PubChem CID 565450) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate
PubChem CID565450
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Namemethyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate
SMILESCOC(=O)CC1C(C)(C(C)C(=O)OC)CCC2C1(C)CCC1(C)C3CC(C)(C)CCC3(C)CCC21C
InChIInChI=1S/C32H54O4/c1-21(26(34)36-10)29(5)12-11-22-30(6,23(29)19-25(33)35-9)16-18-32(8)24-20-27(2,3)13-14-28(24,4)15-17-31(22,32)7/h21-24H,11-20H2,1-10H3
InChIKeyCYTUCTBTICNVAN-UHFFFAOYSA-N
XLogP7.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate with MolForge

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Related Compounds

[(3S,4R,4aR,6aR,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6a,6b,8a,11,11,14b-nonamethyl-2,3,4,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 163066432
[(3R,4R,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl] acetate
CID 162874109
1-(3-hydroxypropyl)-4b,6a,9,9,10b,12a-hexamethyl-2-prop-1-en-2-yl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-ol
CID 162864160
bis((4R,4aS,6aS,6aS,6bS,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one);methane;methyl (4aS,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 157285340
4,6a,6b,8a,11,11,14a-heptamethyl-1,3-dioxo-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-4H-picene-4a-carboxylic acid
CID 592046
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-yl)methanol
CID 163025213
(3R,4R,4aS,6bR,8aR,12aR,14aS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol
CID 5320364
(3S,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162967135
(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
(3S,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-3-ol
CID 162949684
(4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-6-yl) acetate
CID 600831
(4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydropicen-3-one
CID 50900325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate?
The IUPAC name of methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate (CID 565450) is methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate.
What is the SMILES notation for methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate?
The canonical SMILES for methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate is COC(=O)CC1C(C)(C(C)C(=O)OC)CCC2C1(C)CCC1(C)C3CC(C)(C)CCC3(C)CCC21C.
What is the InChIKey of methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate?
The InChIKey is CYTUCTBTICNVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4/c1-21(26(34)36-10)29(5)12-11-22-30(6,23(29)19-25(33)35-9)16-18-32(8)24-20-27(2,3)13-14-28(24,4)15-17-31(22,32)7/h21-24H,11-20H2,1-10H3.
What are the key properties of methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate?
methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate has a molecular weight of 502.78 g/mol, XLogP of 7.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-methoxy-2-oxoethyl)-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoate is sourced from PubChem (CID 565450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).