[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate

C27H42N2O6 — CID 58780981

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)O[C@H]2CC[C@H](N)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H42N2O6/c1-6-25(4)14-20(35-24(33)29-23(32)34-18-8-7-17(28)13-18)26(5)15(2)9-11-27(16(3)22(25)31)12-10-19(30)21(26)27/h6,15-18,20-22,31H,1,7-14,28H2,2-5H3,(H,29,32,33)/t15-,16+,17+,18+,20-,21+,22+,25-,26+,27+/m1/s1
InChIKeyWNKSWNGFCDEECH-OTOYFCPJSA-N
MW490.64 g/mol
LogP4.09
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate (PubChem CID 58780981) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate
PubChem CID58780981
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)O[C@H]2CC[C@H](N)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H42N2O6/c1-6-25(4)14-20(35-24(33)29-23(32)34-18-8-7-17(28)13-18)26(5)15(2)9-11-27(16(3)22(25)31)12-10-19(30)21(26)27/h6,15-18,20-22,31H,1,7-14,28H2,2-5H3,(H,29,32,33)/t15-,16+,17+,18+,20-,21+,22+,25-,26+,27+/m1/s1
InChIKeyWNKSWNGFCDEECH-OTOYFCPJSA-N
XLogP4.09
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate (CID 58780981) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)O[C@H]2CC[C@H](N)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate?
The InChIKey is WNKSWNGFCDEECH-OTOYFCPJSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-6-25(4)14-20(35-24(33)29-23(32)34-18-8-7-17(28)13-18)26(5)15(2)9-11-27(16(3)22(25)31)12-10-19(30)21(26)27/h6,15-18,20-22,31H,1,7-14,28H2,2-5H3,(H,29,32,33)/t15-,16+,17+,18+,20-,21+,22+,25-,26+,27+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate has a molecular weight of 490.64 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(1S,3S)-3-aminocyclopentyl]oxycarbonylcarbamate is sourced from PubChem (CID 58780981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).