ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate

C27H41NO3 — CID 162950313

IUPACethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate
SMILESCC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H41NO3/c1-7-17-18(29)15-25(6)20-10-9-19-23(3,4)21(28-22(30)31-8-2)11-12-26(19)16-27(20,26)14-13-24(17,25)5/h7,19-21H,8-16H2,1-6H3,(H,28,30)/t19-,20-,21-,24+,25-,26+,27-/m0/s1
InChIKeyRAXVMQSGYOTCDT-KMGAEVTHSA-N
MW427.63 g/mol
LogP6.05
Rot. Bonds2

About ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate

ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate (PubChem CID 162950313) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate
PubChem CID162950313
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Nameethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate
SMILESCC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C27H41NO3/c1-7-17-18(29)15-25(6)20-10-9-19-23(3,4)21(28-22(30)31-8-2)11-12-26(19)16-27(20,26)14-13-24(17,25)5/h7,19-21H,8-16H2,1-6H3,(H,28,30)/t19-,20-,21-,24+,25-,26+,27-/m0/s1
InChIKeyRAXVMQSGYOTCDT-KMGAEVTHSA-N
XLogP6.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate?
The IUPAC name of ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate (CID 162950313) is ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate.
What is the SMILES notation for ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate?
The canonical SMILES for ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate is CC=C1C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](NC(=O)OCC)CC[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate?
The InChIKey is RAXVMQSGYOTCDT-KMGAEVTHSA-N. The full InChI is InChI=1S/C27H41NO3/c1-7-17-18(29)15-25(6)20-10-9-19-23(3,4)21(28-22(30)31-8-2)11-12-26(19)16-27(20,26)14-13-24(17,25)5/h7,19-21H,8-16H2,1-6H3,(H,28,30)/t19-,20-,21-,24+,25-,26+,27-/m0/s1.
What are the key properties of ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate?
ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate has a molecular weight of 427.63 g/mol, XLogP of 6.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S,3R,6S,8R,11S,12S,16S)-15-ethylidene-7,7,12,16-tetramethyl-14-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]carbamate is sourced from PubChem (CID 162950313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).