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

C28H44N2O6 — CID 143474687

IUPAC[(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)CC[C@]2(COC(=O)NC(=O)OC3CCC(N)CC3)C(C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O6/c1-5-26(4)14-15-28(16-35-24(33)30-25(34)36-20-8-6-19(29)7-9-20)17(2)10-12-27(18(3)23(26)32)13-11-21(31)22(27)28/h5,17-20,22-23,32H,1,6-16,29H2,2-4H3,(H,30,33,34)/t17?,18-,19?,20?,22+,23-,26+,27-,28-/m0/s1
InChIKeyYYNWRDCIPMPSDU-APANAJMJSA-N
MW504.67 g/mol
LogP4.48
Rot. Bonds4

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

[(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate (PubChem CID 143474687) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate
PubChem CID143474687
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Name[(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate
SMILESC=C[C@]1(C)CC[C@]2(COC(=O)NC(=O)OC3CCC(N)CC3)C(C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H44N2O6/c1-5-26(4)14-15-28(16-35-24(33)30-25(34)36-20-8-6-19(29)7-9-20)17(2)10-12-27(18(3)23(26)32)13-11-21(31)22(27)28/h5,17-20,22-23,32H,1,6-16,29H2,2-4H3,(H,30,33,34)/t17?,18-,19?,20?,22+,23-,26+,27-,28-/m0/s1
InChIKeyYYNWRDCIPMPSDU-APANAJMJSA-N
XLogP4.48
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.48
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,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate with MolForge

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Related Compounds

[(1S,2R,3S,4S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4-aminocyclohexyl)oxycarbonylcarbamate
CID 143474677
2-hydroxyethyl N-[[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxycarbonyl]carbamate
CID 10225933
[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(azetidin-3-yloxycarbonyl)carbamate
CID 10300550
[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[2-[bis(2-hydroxyethyl)amino]ethoxycarbonyl]carbamate
CID 10119601
[(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] N-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate
CID 10164872
[(1R,2S,3R,4S,6S,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 3246429
[(4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 146260853
[(1S,2R,4S,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59965939
[(1R,2S,3R,4S,6S,7S,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 90661744
(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methoxyacetate
CID 59412273
cyclohexyloxycarbonylcarbamic acid;(4R,7S,9R)-7-ethenyl-8-hydroxy-3,4,7,9-tetramethyltetracyclo[8.3.2.11,4.010,16]hexadecan-13-one
CID 143474653

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate?
The IUPAC name of [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate (CID 143474687) is [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate.
What is the SMILES notation for [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate?
The canonical SMILES for [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate is C=C[C@]1(C)CC[C@]2(COC(=O)NC(=O)OC3CCC(N)CC3)C(C)CC[C@]3(CCC(=O)[C@@H]23)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate?
The InChIKey is YYNWRDCIPMPSDU-APANAJMJSA-N. The full InChI is InChI=1S/C28H44N2O6/c1-5-26(4)14-15-28(16-35-24(33)30-25(34)36-20-8-6-19(29)7-9-20)17(2)10-12-27(18(3)23(26)32)13-11-21(31)22(27)28/h5,17-20,22-23,32H,1,6-16,29H2,2-4H3,(H,30,33,34)/t17?,18-,19?,20?,22+,23-,26+,27-,28-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate?
[(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate has a molecular weight of 504.67 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,7S,8R)-4-ethenyl-3-hydroxy-2,4,14-trimethyl-9-oxo-7-tricyclo[5.4.3.01,8]tetradecanyl]methyl N-(4-aminocyclohexyl)oxycarbonylcarbamate is sourced from PubChem (CID 143474687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).