(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

C32H47F3N2O4 — CID 170137752

IUPAC(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
SMILESCC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)CCC(=NO)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C32H47F3N2O4/c1-26(2)11-13-31(25(40)36-17-32(33,34)35)14-12-30(6)24(19(31)16-26)20(39)15-22-27(3)9-8-23(37-41)28(4,18-38)21(27)7-10-29(22,30)5/h15,19,21,24,38,41H,7-14,16-18H2,1-6H3,(H,36,40)/t19-,21+,24-,27-,28-,29+,30+,31-/m0/s1
InChIKeyDZQUDNWJBWEBLX-NCQIZLKQSA-N
MW580.73 g/mol
LogP6.45
Rot. Bonds3

About (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

(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 (PubChem CID 170137752) has the molecular formula C32H47F3N2O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170137752
Molecular FormulaC32H47F3N2O4
Molecular Weight580.73 g/mol
Exact Mass580.35
IUPAC Name(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
SMILESCC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)CCC(=NO)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C32H47F3N2O4/c1-26(2)11-13-31(25(40)36-17-32(33,34)35)14-12-30(6)24(19(31)16-26)20(39)15-22-27(3)9-8-23(37-41)28(4,18-38)21(27)7-10-29(22,30)5/h15,19,21,24,38,41H,7-14,16-18H2,1-6H3,(H,36,40)/t19-,21+,24-,27-,28-,29+,30+,31-/m0/s1
InChIKeyDZQUDNWJBWEBLX-NCQIZLKQSA-N
XLogP6.45
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(1S,2R,5S,11S,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-N-(2,2,2-trifluoroethyl)-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxamide
CID 90068415
[(4R,4aR,6aR,6aS,6bR,8aS,12aS,14bS)-2-cyano-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-8a-(2,2,2-trifluoroethylcarbamoyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicen-4-yl]methyl acetate
CID 138654055
(4aS,6aR,6bS,8aS,9S,12aR,14aS)-11-cyano-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-3,4,5,6,7,8,8a,9,14a,14b-decahydro-1H-picene-4a-carboxamide
CID 144797077
[(4R,6aR,6aS,6bR,8aS,12aS,14bS)-8a-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3,13-dioxo-1,2,4a,5,6,6a,7,8,9,10,12,12a-dodecahydropicen-4-yl]methyl-methoxyazanide
CID 163978114
(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
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-10-hydroxyimino-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-14-oxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 126733224
methyl (4aS,6aR,6bS,8aS,12aS,14aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-methylidene-14-oxo-1,3,4,5,6,7,8,8a,11,12,14a,14b-dodecahydropicene-4a-carboxylate
CID 88988450
(4aS,6aR,6bS,8aS,9S,12aS,14aR,14bS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 70808130
methyl (4aS,6aR,6bS,9S,12aS)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,7,8,8a,9,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 138567976
methyl (4aS,6aR,6bS,8aR,9S,12aS,14aR,14bS)-12-(chloromethylidene)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,11,14-trioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 123977611
methyl (4aS,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,11,12,14a,14b-dodecahydro-1H-picene-4a-carboxylate
CID 93077812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)CCC(=NO)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is DZQUDNWJBWEBLX-NCQIZLKQSA-N. The full InChI is InChI=1S/C32H47F3N2O4/c1-26(2)11-13-31(25(40)36-17-32(33,34)35)14-12-30(6)24(19(31)16-26)20(39)15-22-27(3)9-8-23(37-41)28(4,18-38)21(27)7-10-29(22,30)5/h15,19,21,24,38,41H,7-14,16-18H2,1-6H3,(H,36,40)/t19-,21+,24-,27-,28-,29+,30+,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 580.73 g/mol, XLogP of 6.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170137752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).