(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile

C33H45N3O2S — CID 46183488

IUPAC(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
SMILESCc1nnc([C@@H]2CC(C)(C)CC3C2CC[C@]2(C)C3C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)s1
InChIInChI=1S/C33H45N3O2S/c1-18-35-36-28(39-18)22-16-29(2,3)15-21-20(22)9-11-33(8)26(21)23(37)13-25-31(6)14-19(17-34)27(38)30(4,5)24(31)10-12-32(25,33)7/h14,20-22,24-26H,9-13,15-16H2,1-8H3/t20?,21?,22-,24+,25-,26?,31+,32-,33-/m1/s1
InChIKeyHWRIKOHLBRWGMQ-JEBFDAPKSA-N
MW547.81 g/mol
LogP7.47
Rot. Bonds1

About (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile

(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile (PubChem CID 46183488) has the molecular formula C33H45N3O2S and a molecular weight of 547.81 g/mol. Its IUPAC name is (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
PubChem CID46183488
Molecular FormulaC33H45N3O2S
Molecular Weight547.81 g/mol
Exact Mass547.32
IUPAC Name(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
SMILESCc1nnc([C@@H]2CC(C)(C)CC3C2CC[C@]2(C)C3C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)s1
InChIInChI=1S/C33H45N3O2S/c1-18-35-36-28(39-18)22-16-29(2,3)15-21-20(22)9-11-33(8)26(21)23(37)13-25-31(6)14-19(17-34)27(38)30(4,5)24(31)10-12-32(25,33)7/h14,20-22,24-26H,9-13,15-16H2,1-8H3/t20?,21?,22-,24+,25-,26?,31+,32-,33-/m1/s1
InChIKeyHWRIKOHLBRWGMQ-JEBFDAPKSA-N
XLogP7.47
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.81
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile with MolForge

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Related Compounds

(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-3,13-dione
CID 58458475
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 66773929
(4aR,6aR,6bR,8aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 68070202
(4aR,6aR,6bR,8aS,14aR,14bR)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-13-oxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picene-2-carbonitrile
CID 68070285
(6aR,6bR,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 70961033
4,4,6a,6b,11,11,14b-Heptamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 77232726
(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione
CID 88955992
(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-3-oxo-8-(2-oxopropyl)-7-[(5S)-2,5,8,8-tetramethyl-5-(5-methyl-1,3,4-thiadiazol-2-yl)undecan-2-yl]-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 89561936
(4aR,7R,8R,8aR)-4,4,7,8a-tetramethyl-7-[2-methyl-4-[(1S)-2,4,4-trimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)cyclohexyl]butan-2-yl]-3-oxo-8-(2-oxopropyl)-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 89561957
(1R,2R,5R,10R,11R,20S)-1,2,6,6,10,17,17,20-octamethyl-20-(5-methyl-1,3,4-thiadiazol-2-yl)-7,13-dioxotetracyclo[12.8.0.02,11.05,10]docos-8-ene-8-carbonitrile
CID 117730522
(4aR,4bR,8R,8aR,10aR)-1,1,4a,8,8a-pentamethyl-2,6-dioxo-8-[(3S)-3,6,6-trimethyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)nonyl]-4b,5,7,9,10,10a-hexahydrophenanthrene-3-carbonitrile
CID 117730541
4,6a,11,11,14b-Pentamethyl-8a-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-tetradecahydropicene-2-carbonitrile
CID 143880617

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile (CID 46183488) is (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile is Cc1nnc([C@@H]2CC(C)(C)CC3C2CC[C@]2(C)C3C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)s1.
What is the InChIKey of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
The InChIKey is HWRIKOHLBRWGMQ-JEBFDAPKSA-N. The full InChI is InChI=1S/C33H45N3O2S/c1-18-35-36-28(39-18)22-16-29(2,3)15-21-20(22)9-11-33(8)26(21)23(37)13-25-31(6)14-19(17-34)27(38)30(4,5)24(31)10-12-32(25,33)7/h14,20-22,24-26H,9-13,15-16H2,1-8H3/t20?,21?,22-,24+,25-,26?,31+,32-,33-/m1/s1.
What are the key properties of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile has a molecular weight of 547.81 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 46183488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).