(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one

C34H46F3NO4 — CID 160742338

IUPAC(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
SMILES[C-]#[N+]C1=C(O)[C@@](C)(CO)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCC(F)(F)F)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C34H46F3NO4/c1-28(2)12-14-33(25(41)9-11-34(35,36)37)15-13-32(6)26(20(33)17-28)22(40)16-24-29(3)18-21(38-7)27(42)30(4,19-39)23(29)8-10-31(24,32)5/h16,20,23,26,39,42H,8-15,17-19H2,1-6H3/t20-,23+,26-,29-,30-,31+,32+,33-/m0/s1
InChIKeyCQJWJZTYUHUWNZ-XKMYKHKYSA-N
MW589.74 g/mol
LogP8.15
Rot. Bonds4

About (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one

(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one (PubChem CID 160742338) has the molecular formula C34H46F3NO4 and a molecular weight of 589.74 g/mol. Its IUPAC name is (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one.

Molecular Properties

Compound Name(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
PubChem CID160742338
Molecular FormulaC34H46F3NO4
Molecular Weight589.74 g/mol
Exact Mass589.34
IUPAC Name(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
SMILES[C-]#[N+]C1=C(O)[C@@](C)(CO)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCC(F)(F)F)CC[C@]43C)[C@@]2(C)C1
InChIInChI=1S/C34H46F3NO4/c1-28(2)12-14-33(25(41)9-11-34(35,36)37)15-13-32(6)26(20(33)17-28)22(40)16-24-29(3)18-21(38-7)27(42)30(4,19-39)23(29)8-10-31(24,32)5/h16,20,23,26,39,42H,8-15,17-19H2,1-6H3/t20-,23+,26-,29-,30-,31+,32+,33-/m0/s1
InChIKeyCQJWJZTYUHUWNZ-XKMYKHKYSA-N
XLogP8.15
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one with MolForge

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 157197220
(4aS,6aR,6bS,8aR,9R,12aS,14aR,14bS)-11-cyano-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 138654054
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxy-11-isocyano-2,2,6a,6b,12a-pentamethyl-14-oxo-1,3,4,5,6,7,8,8a,9,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988550
(4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-10-hydroxyimino-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-14-oxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxamide
CID 170137752
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-8a-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791528
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791491
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-[2-(2-fluoroethyl)tetrazol-5-yl]-3-hydroxy-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one
CID 155791510
(4aR,6aR,6aS,6bR,8aR,12aS,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-8a-(6,6,6-trifluoro-3-oxohexyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 149177979
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,12,14a,14b-decahydro-1H-picene-4a-carboxylate
CID 10744218
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
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 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 68662001

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
The IUPAC name of (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one (CID 160742338) is (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one.
What is the SMILES notation for (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
The canonical SMILES for (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one is [C-]#[N+]C1=C(O)[C@@](C)(CO)[C@@H]2CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(C(=O)CCC(F)(F)F)CC[C@]43C)[C@@]2(C)C1.
What is the InChIKey of (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
The InChIKey is CQJWJZTYUHUWNZ-XKMYKHKYSA-N. The full InChI is InChI=1S/C34H46F3NO4/c1-28(2)12-14-33(25(41)9-11-34(35,36)37)15-13-32(6)26(20(33)17-28)22(40)16-24-29(3)18-21(38-7)27(42)30(4,19-39)23(29)8-10-31(24,32)5/h16,20,23,26,39,42H,8-15,17-19H2,1-6H3/t20-,23+,26-,29-,30-,31+,32+,33-/m0/s1.
What are the key properties of (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one?
(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one has a molecular weight of 589.74 g/mol, XLogP of 8.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-3-hydroxy-4-(hydroxymethyl)-2-isocyano-4,6a,6b,11,11,14b-hexamethyl-8a-(4,4,4-trifluorobutanoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydro-1H-picen-13-one is sourced from PubChem (CID 160742338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).