N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide

C32H46N2O6S — CID 90000120

IUPACN-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(NS(=O)(=O)CCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H46N2O6S/c1-26(2)21-8-9-30(6)22(29(21,5)17-20(19-33)25(26)37)16-24(36)32(38)23-18-28(4,34-41(39,40)15-14-35)12-10-27(23,3)11-13-31(30,32)7/h16-17,21,23,34-35,38H,8-15,18H2,1-7H3/t21-,23+,27+,28-,29-,30+,31-,32+/m0/s1
InChIKeyZTNYAUDVDRFXQR-CCJWPLKSSA-N
MW586.80 g/mol
LogP3.98
Rot. Bonds4

About N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide

N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide (PubChem CID 90000120) has the molecular formula C32H46N2O6S and a molecular weight of 586.80 g/mol. Its IUPAC name is N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide
PubChem CID90000120
Molecular FormulaC32H46N2O6S
Molecular Weight586.80 g/mol
Exact Mass586.31
IUPAC NameN-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(NS(=O)(=O)CCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C32H46N2O6S/c1-26(2)21-8-9-30(6)22(29(21,5)17-20(19-33)25(26)37)16-24(36)32(38)23-18-28(4,34-41(39,40)15-14-35)12-10-27(23,3)11-13-31(30,32)7/h16-17,21,23,34-35,38H,8-15,18H2,1-7H3/t21-,23+,27+,28-,29-,30+,31-,32+/m0/s1
InChIKeyZTNYAUDVDRFXQR-CCJWPLKSSA-N
XLogP3.98
TPSA144.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.80
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide?
The IUPAC name of N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide (CID 90000120) is N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide.
What is the SMILES notation for N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide?
The canonical SMILES for N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(NS(=O)(=O)CCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide?
The InChIKey is ZTNYAUDVDRFXQR-CCJWPLKSSA-N. The full InChI is InChI=1S/C32H46N2O6S/c1-26(2)21-8-9-30(6)22(29(21,5)17-20(19-33)25(26)37)16-24(36)32(38)23-18-28(4,34-41(39,40)15-14-35)12-10-27(23,3)11-13-31(30,32)7/h16-17,21,23,34-35,38H,8-15,18H2,1-7H3/t21-,23+,27+,28-,29-,30+,31-,32+/m0/s1.
What are the key properties of N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide?
N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide has a molecular weight of 586.80 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,6aS,6bR,8aR,12aS,14aS,14bR)-11-cyano-14a-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,5,6,7,8,8a,14b-octahydro-1H-picen-2-yl]-2-hydroxyethanesulfonamide is sourced from PubChem (CID 90000120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).