methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate

C35H52O6 — CID 15946958

IUPACmethyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C=C2OC
InChIInChI=1S/C35H52O6/c1-20(2)28-23(37)19-27(39-9)35(30(38)40-10)18-17-33(7)22(29(28)35)11-12-25-32(6)15-14-26(41-21(3)36)31(4,5)24(32)13-16-34(25,33)8/h19-20,22,24-26H,11-18H2,1-10H3/t22-,24+,25-,26+,32+,33-,34-,35-/m1/s1
InChIKeyMWZWCJPFUYRTMK-LCKBRHLDSA-N
MW568.80 g/mol
LogP7.21
Rot. Bonds4

About methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate

methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate (PubChem CID 15946958) has the molecular formula C35H52O6 and a molecular weight of 568.80 g/mol. Its IUPAC name is methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate
PubChem CID15946958
Molecular FormulaC35H52O6
Molecular Weight568.80 g/mol
Exact Mass568.38
IUPAC Namemethyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate
SMILESCOC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C=C2OC
InChIInChI=1S/C35H52O6/c1-20(2)28-23(37)19-27(39-9)35(30(38)40-10)18-17-33(7)22(29(28)35)11-12-25-32(6)15-14-26(41-21(3)36)31(4,5)24(32)13-16-34(25,33)8/h19-20,22,24-26H,11-18H2,1-10H3/t22-,24+,25-,26+,32+,33-,34-,35-/m1/s1
InChIKeyMWZWCJPFUYRTMK-LCKBRHLDSA-N
XLogP7.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate with MolForge

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Related Compounds

methyl (3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-acetyloxy-9-deuterio-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-5,6,7,7a,10,11,11b,12,13,13a-decahydro-4H-cyclopenta[a]chrysene-3a-carboxylate
CID 102105275
[(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
methyl (3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-2,3-dioxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 10117723
[(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
[(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
[3a-(1-acetyloxy-2-chloro-2-oxoethyl)-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 123272725
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[3-(4-methoxyphenyl)propanoyl]-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 58206802
[(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
[(3aR,5aR,5bR,9S,11aR,13aS)-3a-[(4-chlorophenyl)methylcarbamoyl]-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 70995193
[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]-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 58206568
[(3aR,5aR,5bR)-5a,5b,8,8,11a-pentamethyl-3a-[(1-methylpiperidin-4-yl)oxycarbonylamino]-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 70994239
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

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate (CID 15946958) is methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate is COC(=O)[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)C(=O)C=C2OC.
What is the InChIKey of methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate?
The InChIKey is MWZWCJPFUYRTMK-LCKBRHLDSA-N. The full InChI is InChI=1S/C35H52O6/c1-20(2)28-23(37)19-27(39-9)35(30(38)40-10)18-17-33(7)22(29(28)35)11-12-25-32(6)15-14-26(41-21(3)36)31(4,5)24(32)13-16-34(25,33)8/h19-20,22,24-26H,11-18H2,1-10H3/t22-,24+,25-,26+,32+,33-,34-,35-/m1/s1.
What are the key properties of methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate?
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate has a molecular weight of 568.80 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-4-methoxy-6a,6b,9,9,12a-pentamethyl-2-oxo-1-propan-2-yl-5,6,6a,7,8,8a,10,11,12,13,14,14a-dodecahydropicene-4a-carboxylate is sourced from PubChem (CID 15946958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).