methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate

C32H45NO5 — CID 163823015

IUPACmethyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate
SMILESCOC(=O)COC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1O
InChIInChI=1S/C32H45NO5/c1-19-20-8-9-23-30(4,21(20)16-22(34)26(19)38-18-25(35)37-7)13-15-32(6)24-17-29(3,27(33)36)11-10-28(24,2)12-14-31(23,32)5/h8-9,16,22,24,34H,10-15,17-18H2,1-7H3,(H2,33,36)/t22?,24-,28-,29-,30+,31-,32+/m1/s1
InChIKeyNXANNGFQULDOLZ-RMQSCLQYSA-N
MW523.71 g/mol
LogP5.52
Rot. Bonds4

About methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate

methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate (PubChem CID 163823015) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate
PubChem CID163823015
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Namemethyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate
SMILESCOC(=O)COC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1O
InChIInChI=1S/C32H45NO5/c1-19-20-8-9-23-30(4,21(20)16-22(34)26(19)38-18-25(35)37-7)13-15-32(6)24-17-29(3,27(33)36)11-10-28(24,2)12-14-31(23,32)5/h8-9,16,22,24,34H,10-15,17-18H2,1-7H3,(H2,33,36)/t22?,24-,28-,29-,30+,31-,32+/m1/s1
InChIKeyNXANNGFQULDOLZ-RMQSCLQYSA-N
XLogP5.52
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate (CID 163823015) is methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate is COC(=O)COC1=C(C)C2=CC=C3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@]34C)C2=CC1O.
What is the InChIKey of methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate?
The InChIKey is NXANNGFQULDOLZ-RMQSCLQYSA-N. The full InChI is InChI=1S/C32H45NO5/c1-19-20-8-9-23-30(4,21(20)16-22(34)26(19)38-18-25(35)37-7)13-15-32(6)24-17-29(3,27(33)36)11-10-28(24,2)12-14-31(23,32)5/h8-9,16,22,24,34H,10-15,17-18H2,1-7H3,(H2,33,36)/t22?,24-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate?
methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate has a molecular weight of 523.71 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6aS,6bS,8aS,11R,12aR,14aR)-11-carbamoyl-2-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-2H-picen-3-yl]oxy]acetate is sourced from PubChem (CID 163823015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).