carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate

C32H54N2O8S — CID 53233707

IUPACcarbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.O=C(O)O
InChIInChI=1S/C31H52N2O5S.CH2O3/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;2-1(3)4/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);(H2,2,3,4)/t19-,20+,22-,24-,25?,26+,29-,30+,31?;/m1./s1
InChIKeyUECTUACKTZBJDS-UPFJMCSRSA-N
MW626.86 g/mol
LogP4.73
Rot. Bonds9

About carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate

carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate (PubChem CID 53233707) has the molecular formula C32H54N2O8S and a molecular weight of 626.86 g/mol. Its IUPAC name is carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namecarbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
PubChem CID53233707
Molecular FormulaC32H54N2O8S
Molecular Weight626.86 g/mol
Exact Mass626.36
IUPAC Namecarbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.O=C(O)O
InChIInChI=1S/C31H52N2O5S.CH2O3/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;2-1(3)4/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);(H2,2,3,4)/t19-,20+,22-,24-,25?,26+,29-,30+,31?;/m1./s1
InChIKeyUECTUACKTZBJDS-UPFJMCSRSA-N
XLogP4.73
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.86
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate?
The IUPAC name of carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate (CID 53233707) is carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate.
What is the SMILES notation for carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate?
The canonical SMILES for carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.O=C(O)O.
What is the InChIKey of carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate?
The InChIKey is UECTUACKTZBJDS-UPFJMCSRSA-N. The full InChI is InChI=1S/C31H52N2O5S.CH2O3/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;2-1(3)4/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);(H2,2,3,4)/t19-,20+,22-,24-,25?,26+,29-,30+,31?;/m1./s1.
What are the key properties of carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate?
carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate has a molecular weight of 626.86 g/mol, XLogP of 4.73, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;[(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-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate is sourced from PubChem (CID 53233707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).