(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide

C39H50N2O3 — CID 169409031

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)Nc6cccc7cccnc67)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H50N2O3/c1-34(2)29-13-16-39(7)32(37(29,5)15-14-30(34)43)28(42)22-25-26-23-36(4,18-17-35(26,3)19-20-38(25,39)6)33(44)41-27-12-8-10-24-11-9-21-40-31(24)27/h8-12,21-22,26,29,32H,13-20,23H2,1-7H3,(H,41,44)/t26-,29-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyGBWXNYZENWUKDP-QVHBWCSGSA-N
MW594.84 g/mol
LogP8.72
Rot. Bonds2

About (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide

(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (PubChem CID 169409031) has the molecular formula C39H50N2O3 and a molecular weight of 594.84 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
PubChem CID169409031
Molecular FormulaC39H50N2O3
Molecular Weight594.84 g/mol
Exact Mass594.38
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
SMILESCC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)Nc6cccc7cccnc67)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C39H50N2O3/c1-34(2)29-13-16-39(7)32(37(29,5)15-14-30(34)43)28(42)22-25-26-23-36(4,18-17-35(26,3)19-20-38(25,39)6)33(44)41-27-12-8-10-24-11-9-21-40-31(24)27/h8-12,21-22,26,29,32H,13-20,23H2,1-7H3,(H,41,44)/t26-,29-,32+,35+,36-,37-,38+,39+/m0/s1
InChIKeyGBWXNYZENWUKDP-QVHBWCSGSA-N
XLogP8.72
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide with MolForge

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Related Compounds

methyl (2R,4aR,6aR,6bR,12aS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylate
CID 23798188
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide
CID 139485006
2-[[(2R,4aS,6aR,6aS,6bR,8aS,10R,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]benzoic acid
CID 129449468
(2S,4aS,6aR,6aS,6bR,12aS,14bR)-N-hydroxy-10-(methoxyamino)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide
CID 91055580
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,11S,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-(quinolin-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4,5-dihydroxy-6-(quinolin-5-ylcarbamoyl)oxan-3-yl]oxy-3,4,5-trihydroxy-N-quinolin-5-yloxane-2-carboxamide
CID 10486498
[(3R,4aS,6aR,6bS,8aS,11R,12aR,14aR,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-11-[(2-nitrophenyl)carbamoyl]-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 129449600
CID 71456093
CID 71456093
[(3R,4aS,6aR,6bR,8aS,11R,12aR,14aR,14bR)-11-[(3,4-dichlorophenyl)carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl] acetate
CID 129449172
(2S,4aS,6aR,6aS,6bR,8aS,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 97182165
(2R,4aR,6aS,6aS,6bS,8aS,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 53393510
methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-5a,5b,7a,10,13b-pentamethyl-3,13-dioxo-1,2,3a,4,5,6,7,8,9,11,11a,13a-dodecahydrocyclopenta[a]chrysene-10-carboxylate
CID 71677511
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 18530175

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide (CID 169409031) is (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide is CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)Nc6cccc7cccnc67)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
The InChIKey is GBWXNYZENWUKDP-QVHBWCSGSA-N. The full InChI is InChI=1S/C39H50N2O3/c1-34(2)29-13-16-39(7)32(37(29,5)15-14-30(34)43)28(42)22-25-26-23-36(4,18-17-35(26,3)19-20-38(25,39)6)33(44)41-27-12-8-10-24-11-9-21-40-31(24)27/h8-12,21-22,26,29,32H,13-20,23H2,1-7H3,(H,41,44)/t26-,29-,32+,35+,36-,37-,38+,39+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide?
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide has a molecular weight of 594.84 g/mol, XLogP of 8.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-N-quinolin-8-yl-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxamide is sourced from PubChem (CID 169409031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).