(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

C33H45N3O2S — CID 66773929

IUPAC(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
SMILESCc1nnc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)s1
InChIInChI=1S/C33H45N3O2S/c1-19-35-36-27(39-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20(18-34)26(38)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33/h16,21,23-25H,9-15,17H2,1-8H3/t21-,23-,24+,25-,30-,31+,32+,33-/m0/s1
InChIKeyPUYDZZSBPSKHQR-UDNVKPPHSA-N
MW547.81 g/mol
LogP7.40
Rot. Bonds1

About (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

(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 (PubChem CID 66773929) has the molecular formula C33H45N3O2S and a molecular weight of 547.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66773929
Molecular FormulaC33H45N3O2S
Molecular Weight547.81 g/mol
Exact Mass547.32
IUPAC Name(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
SMILESCc1nnc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)s1
InChIInChI=1S/C33H45N3O2S/c1-19-35-36-27(39-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20(18-34)26(38)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33/h16,21,23-25H,9-15,17H2,1-8H3/t21-,23-,24+,25-,30-,31+,32+,33-/m0/s1
InChIKeyPUYDZZSBPSKHQR-UDNVKPPHSA-N
XLogP7.40
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 ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc([C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)s1.
What is the InChIKey of (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?
The InChIKey is PUYDZZSBPSKHQR-UDNVKPPHSA-N. The full InChI is InChI=1S/C33H45N3O2S/c1-19-35-36-27(39-19)33-13-11-28(2,3)17-21(33)25-22(37)15-24-30(6)16-20(18-34)26(38)29(4,5)23(30)9-10-31(24,7)32(25,8)12-14-33/h16,21,23-25H,9-15,17H2,1-8H3/t21-,23-,24+,25-,30-,31+,32+,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.81 g/mol, XLogP of 7.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66773929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).