methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate

C31H41NO4 — CID 138567965

IUPACmethyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate
SMILESCOC(=O)CC[C@@]12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C31H41NO4/c1-28(2)12-13-31(11-8-26(35)36-5)10-7-21-27(22(31)17-28)24(34)15-25-29(21,3)9-6-20-14-23(33)19(18-32)16-30(20,25)4/h15-16,20-22,27H,6-14,17H2,1-5H3/t20?,21?,22?,27?,29?,30?,31-/m1/s1
InChIKeyKTSKCQIVNINUAI-FYGPUFLSSA-N
MW491.67 g/mol
LogP6.13
Rot. Bonds3

About methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate

methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate (PubChem CID 138567965) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate
PubChem CID138567965
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Namemethyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate
SMILESCOC(=O)CC[C@@]12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C31H41NO4/c1-28(2)12-13-31(11-8-26(35)36-5)10-7-21-27(22(31)17-28)24(34)15-25-29(21,3)9-6-20-14-23(33)19(18-32)16-30(20,25)4/h15-16,20-22,27H,6-14,17H2,1-5H3/t20?,21?,22?,27?,29?,30?,31-/m1/s1
InChIKeyKTSKCQIVNINUAI-FYGPUFLSSA-N
XLogP6.13
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate with MolForge

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Related Compounds

methyl 3-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)propanoate
CID 138567943
methyl 11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicene-4a-carboxylate
CID 138568131
N-(11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl)heptanamide
CID 138568089
(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)methyl acetate
CID 144586899
8a-ethyl-4,6a,11,11,14b-pentamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile
CID 138567769
3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate
CID 144797089
methyl 3-[(4aR,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoate
CID 170093272
dimethyl 2-cyano-6a,11,11,14b-tetramethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-4,8a-dicarboxylate
CID 145281577
dimethyl (4S,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picene-4,8a-dicarboxylate
CID 138654151
methyl N-[(4aR,6bS,12aS)-11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl]carbamate
CID 138653668
methyl (4aR,6bS,9S,12aS)-11-cyano-9-(difluoromethyl)-2,2,6b,9,12a-pentamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138653661
4,6a,8a,11,11,14b-hexamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a-dodecahydropicene-2-carbonitrile;methyl formate
CID 145281556

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate?
The IUPAC name of methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate (CID 138567965) is methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate.
What is the SMILES notation for methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate?
The canonical SMILES for methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate is COC(=O)CC[C@@]12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)CC5CCC43C)C1CC(C)(C)CC2.
What is the InChIKey of methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate?
The InChIKey is KTSKCQIVNINUAI-FYGPUFLSSA-N. The full InChI is InChI=1S/C31H41NO4/c1-28(2)12-13-31(11-8-26(35)36-5)10-7-21-27(22(31)17-28)24(34)15-25-29(21,3)9-6-20-14-23(33)19(18-32)16-30(20,25)4/h15-16,20-22,27H,6-14,17H2,1-5H3/t20?,21?,22?,27?,29?,30?,31-/m1/s1.
What are the key properties of methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate?
methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate has a molecular weight of 491.67 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4aS)-11-cyano-2,2,6b,12a-tetramethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,9,14a,14b-dodecahydropicen-4a-yl]propanoate is sourced from PubChem (CID 138567965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).