[(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

C28H46N2O8 — CID 10119601

IUPAC[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OCCN(CCO)CCO)[C@@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H46N2O8/c1-6-26(4)17-21(38-25(36)29-24(35)37-16-13-30(11-14-31)12-15-32)27(5)18(2)7-9-28(19(3)23(26)34)10-8-20(33)22(27)28/h6,18-19,21-23,31-32,34H,1,7-17H2,2-5H3,(H,29,35,36)/t18?,19-,21+,22-,23-,26+,27+,28-/m0/s1
InChIKeyLIQFMRINUGAXRJ-ZKBAQRSUSA-N
MW538.68 g/mol
LogP2.50
Rot. Bonds9

About [(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

[(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 (PubChem CID 10119601) has the molecular formula C28H46N2O8 and a molecular weight of 538.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10119601
Molecular FormulaC28H46N2O8
Molecular Weight538.68 g/mol
Exact Mass538.33
IUPAC Name[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OCCN(CCO)CCO)[C@@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H46N2O8/c1-6-26(4)17-21(38-25(36)29-24(35)37-16-13-30(11-14-31)12-15-32)27(5)18(2)7-9-28(19(3)23(26)34)10-8-20(33)22(27)28/h6,18-19,21-23,31-32,34H,1,7-17H2,2-5H3,(H,29,35,36)/t18?,19-,21+,22-,23-,26+,27+,28-/m0/s1
InChIKeyLIQFMRINUGAXRJ-ZKBAQRSUSA-N
XLogP2.50
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

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,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
[(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,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
[(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,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-(4,4-dimethyl-2-oxopyrrolidin-3-yl)oxycarbonylcarbamate
CID 10164872
[(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
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
CID 15954755
[(1R,2S,3R,4R,6S,7S,8S,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-methylsulfonyloxyacetate
CID 126963495
[(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] 2-[2-[methyl-[2-(methylamino)ethyl]amino]-3,4-dioxocyclobuten-1-yl]sulfanylacetate
CID 72709090

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)OCCN(CCO)CCO)[C@@]2(C)C(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,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?
The InChIKey is LIQFMRINUGAXRJ-ZKBAQRSUSA-N. The full InChI is InChI=1S/C28H46N2O8/c1-6-26(4)17-21(38-25(36)29-24(35)37-16-13-30(11-14-31)12-15-32)27(5)18(2)7-9-28(19(3)23(26)34)10-8-20(33)22(27)28/h6,18-19,21-23,31-32,34H,1,7-17H2,2-5H3,(H,29,35,36)/t18?,19-,21+,22-,23-,26+,27+,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 538.68 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10119601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).