N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide

C34H48N2O5 — CID 122509519

IUPACN-[[(2S,4aR,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]methyl]-3-hydroxypropanamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H48N2O5/c1-28(2)22-8-10-32(6)23(31(22,5)17-21(19-35)27(28)40)16-25(38)34(41)24-18-29(3,20-36-26(39)9-15-37)11-12-30(24,4)13-14-33(32,34)7/h16-17,22,24,37,41H,8-15,18,20H2,1-7H3,(H,36,39)/t22-,24+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeyUZWAGKMUSCCIKK-GMADQPGQSA-N
MW564.77 g/mol
LogP4.82
Rot. Bonds4

About N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide

N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide (PubChem CID 122509519) has the molecular formula C34H48N2O5 and a molecular weight of 564.77 g/mol. Its IUPAC name is N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-[[(2S,4aR,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]methyl]-3-hydroxypropanamide
PubChem CID122509519
Molecular FormulaC34H48N2O5
Molecular Weight564.77 g/mol
Exact Mass564.36
IUPAC NameN-[[(2S,4aR,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]methyl]-3-hydroxypropanamide
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H48N2O5/c1-28(2)22-8-10-32(6)23(31(22,5)17-21(19-35)27(28)40)16-25(38)34(41)24-18-29(3,20-36-26(39)9-15-37)11-12-30(24,4)13-14-33(32,34)7/h16-17,22,24,37,41H,8-15,18,20H2,1-7H3,(H,36,39)/t22-,24+,29-,30+,31-,32+,33-,34+/m0/s1
InChIKeyUZWAGKMUSCCIKK-GMADQPGQSA-N
XLogP4.82
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.77
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide?
The IUPAC name of N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide (CID 122509519) is N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide.
What is the SMILES notation for N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide?
The canonical SMILES for N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide is CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)[C@]4(O)[C@@H]5C[C@@](C)(CNC(=O)CCO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide?
The InChIKey is UZWAGKMUSCCIKK-GMADQPGQSA-N. The full InChI is InChI=1S/C34H48N2O5/c1-28(2)22-8-10-32(6)23(31(22,5)17-21(19-35)27(28)40)16-25(38)34(41)24-18-29(3,20-36-26(39)9-15-37)11-12-30(24,4)13-14-33(32,34)7/h16-17,22,24,37,41H,8-15,18,20H2,1-7H3,(H,36,39)/t22-,24+,29-,30+,31-,32+,33-,34+/m0/s1.
What are the key properties of N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide?
N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide has a molecular weight of 564.77 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4aR,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]methyl]-3-hydroxypropanamide is sourced from PubChem (CID 122509519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).