methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate

C30H39NO5 — CID 138568072

IUPACmethyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3C4C=C(C#N)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C30H39NO5/c1-17-19-7-8-27(4)21(20(19)13-18(16-31)24(17)33)14-23(32)30(35)22-15-26(2,3)9-11-29(22,25(34)36-6)12-10-28(27,30)5/h13-14,17,19-20,22,35H,7-12,15H2,1-6H3/t17-,19-,20?,22?,27+,28-,29-,30+/m0/s1
InChIKeyJEVWKUGSMMMBBV-PBGRPUSMSA-N
MW493.64 g/mol
LogP4.71
Rot. Bonds1

About methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate

methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate (PubChem CID 138568072) has the molecular formula C30H39NO5 and a molecular weight of 493.64 g/mol. Its IUPAC name is methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate
PubChem CID138568072
Molecular FormulaC30H39NO5
Molecular Weight493.64 g/mol
Exact Mass493.28
IUPAC Namemethyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3C4C=C(C#N)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C30H39NO5/c1-17-19-7-8-27(4)21(20(19)13-18(16-31)24(17)33)14-23(32)30(35)22-15-26(2,3)9-11-29(22,25(34)36-6)12-10-28(27,30)5/h13-14,17,19-20,22,35H,7-12,15H2,1-6H3/t17-,19-,20?,22?,27+,28-,29-,30+/m0/s1
InChIKeyJEVWKUGSMMMBBV-PBGRPUSMSA-N
XLogP4.71
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate with MolForge

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Related Compounds

methyl (4aS,6aS,6bR,8aS,9S,12aR,14aS,14bR)-14a-hydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,9,14b-decahydropicene-4a-carboxylate;tritiomethane
CID 159266665
methyl (4aS,6aR,6bS,9R,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 126733285
methyl 11-cyano-2,2,6b,9,12a-pentamethyl-10-oxo-3,4,5,6,6a,6a,7,8,8a,9,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 143880640
(4aR,6aR,6aS,6bS,8aS,14bS)-6a-hydroxy-8a-(methoxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-5,6,7,8,9,10,12,12a-octahydro-4aH-picene-2-carbonitrile
CID 73335604
ethyl (4aS,6aS,6bR,8aS,9S,12aS,14aS,14bR)-10,14a-dihydroxy-11-isocyano-2,2,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,7,8,8a,9,12,14b-decahydro-1H-picene-4a-carboxylate
CID 88988517
methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 10743719
methyl (1S,2R,5R,10S,14S,20S)-8-cyano-14-hydroxy-1,2,6,6,10,17,17,20-octamethyl-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docosa-8,11-diene-20-carboxylate
CID 90088002
methyl 7-cyano-5,9,9,13,14,20,20,22-octamethyl-2,8-dioxo-21-oxapentacyclo[15.4.1.01,14.04,13.05,10]docosa-3,6-diene-17-carboxylate
CID 123345577
ethane;methyl (14E)-11-cyano-14-hydroxyimino-2,2,6b,9,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,6a,7,8,8a,9,13,14a,14b-tetradecahydropicene-4a-carboxylate
CID 143880610
methyl (4aS,6aR,6bS,9R,12aS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 145281576
methyl (4aS,6aR,6bS,8aS,9R,12aR)-11-cyano-9-ethynyl-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 138654150
methyl (4aS,6aR,6bS,9R,12aS,14aR,14bS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 126733284

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate?
The IUPAC name of methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate (CID 138568072) is methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate?
The canonical SMILES for methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)CC1[C@@]1(O)C(=O)C=C3C4C=C(C#N)C(=O)[C@@H](C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate?
The InChIKey is JEVWKUGSMMMBBV-PBGRPUSMSA-N. The full InChI is InChI=1S/C30H39NO5/c1-17-19-7-8-27(4)21(20(19)13-18(16-31)24(17)33)14-23(32)30(35)22-15-26(2,3)9-11-29(22,25(34)36-6)12-10-28(27,30)5/h13-14,17,19-20,22,35H,7-12,15H2,1-6H3/t17-,19-,20?,22?,27+,28-,29-,30+/m0/s1.
What are the key properties of methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate?
methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate has a molecular weight of 493.64 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aS,6bR,8aR,9S,14aS)-11-cyano-14a-hydroxy-2,2,6a,6b,9-pentamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,12a,14b-decahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 138568072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).