N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

C28H42N4O7 — CID 11885004

IUPACN-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCC(=O)N[C@H]1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@@H](CNC(=O)c5cc(C)on5)O[C@@H]4CC[C@]32C)C1
InChIInChI=1S/C28H42N4O7/c1-16-11-20(31-39-16)26(36)29-13-25-37-15-28(4)22-6-5-21(34)19(27(22,3)9-7-23(28)38-25)12-24(35)32-10-8-18(14-32)30-17(2)33/h11,18-19,21-23,25,34H,5-10,12-15H2,1-4H3,(H,29,36)(H,30,33)/t18-,19+,21+,22-,23+,25+,27-,28-/m0/s1
InChIKeyIZMNVZPSVBYSTO-OIVNEEICSA-N
MW546.67 g/mol
LogP1.77
Rot. Bonds6

About N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 11885004) has the molecular formula C28H42N4O7 and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID11885004
Molecular FormulaC28H42N4O7
Molecular Weight546.67 g/mol
Exact Mass546.31
IUPAC NameN-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCC(=O)N[C@H]1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@@H](CNC(=O)c5cc(C)on5)O[C@@H]4CC[C@]32C)C1
InChIInChI=1S/C28H42N4O7/c1-16-11-20(31-39-16)26(36)29-13-25-37-15-28(4)22-6-5-21(34)19(27(22,3)9-7-23(28)38-25)12-24(35)32-10-8-18(14-32)30-17(2)33/h11,18-19,21-23,25,34H,5-10,12-15H2,1-4H3,(H,29,36)(H,30,33)/t18-,19+,21+,22-,23+,25+,27-,28-/m0/s1
InChIKeyIZMNVZPSVBYSTO-OIVNEEICSA-N
XLogP1.77
TPSA143.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 11885004) is N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is CC(=O)N[C@H]1CCN(C(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@@H](CNC(=O)c5cc(C)on5)O[C@@H]4CC[C@]32C)C1.
What is the InChIKey of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is IZMNVZPSVBYSTO-OIVNEEICSA-N. The full InChI is InChI=1S/C28H42N4O7/c1-16-11-20(31-39-16)26(36)29-13-25-37-15-28(4)22-6-5-21(34)19(27(22,3)9-7-23(28)38-25)12-24(35)32-10-8-18(14-32)30-17(2)33/h11,18-19,21-23,25,34H,5-10,12-15H2,1-4H3,(H,29,36)(H,30,33)/t18-,19+,21+,22-,23+,25+,27-,28-/m0/s1.
What are the key properties of N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4aR,6aR,7S,8R,10aS,10bR)-7-[2-[(3S)-3-acetamidopyrrolidin-1-yl]-2-oxoethyl]-8-hydroxy-6a,10b-dimethyl-4a,5,6,7,8,9,10,10a-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 11885004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).