(2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid

C57H58N2O10 — CID 127044533

IUPAC(2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
SMILESCC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5CC1C(C)(C)O[C@]4(C/C=C(/C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C57H58N2O10/c1-33(2)23-24-40-48-39(28-29-53(4,5)67-48)46(61)45-47(62)41-31-35-32-43-54(6,7)69-55(50(35)63,57(41,43)68-49(40)45)30-27-34(3)51(64)58-42(52(65)66)25-26-44(60)59-56(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38/h8-23,27-29,31,35,42-43,61H,24-26,30,32H2,1-7H3,(H,58,64)(H,59,60)(H,65,66)/b34-27-/t35-,42-,43?,55+,57-/m0/s1
InChIKeyUYPOVSZTXDDIGW-UGZNSVFTSA-N
MW931.10 g/mol
LogP8.89
Rot. Bonds14

About (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid

(2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid (PubChem CID 127044533) has the molecular formula C57H58N2O10 and a molecular weight of 931.10 g/mol. Its IUPAC name is (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
PubChem CID127044533
Molecular FormulaC57H58N2O10
Molecular Weight931.10 g/mol
Exact Mass930.41
IUPAC Name(2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid
SMILESCC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5CC1C(C)(C)O[C@]4(C/C=C(/C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C57H58N2O10/c1-33(2)23-24-40-48-39(28-29-53(4,5)67-48)46(61)45-47(62)41-31-35-32-43-54(6,7)69-55(50(35)63,57(41,43)68-49(40)45)30-27-34(3)51(64)58-42(52(65)66)25-26-44(60)59-56(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38/h8-23,27-29,31,35,42-43,61H,24-26,30,32H2,1-7H3,(H,58,64)(H,59,60)(H,65,66)/b34-27-/t35-,42-,43?,55+,57-/m0/s1
InChIKeyUYPOVSZTXDDIGW-UGZNSVFTSA-N
XLogP8.89
TPSA177.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.10
LogP ≤ 58.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid (CID 127044533) is (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid is CC(C)=CCc1c2c(c(O)c3c1O[C@@]14C(=C[C@H]5CC1C(C)(C)O[C@]4(C/C=C(/C)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2.
What is the InChIKey of (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
The InChIKey is UYPOVSZTXDDIGW-UGZNSVFTSA-N. The full InChI is InChI=1S/C57H58N2O10/c1-33(2)23-24-40-48-39(28-29-53(4,5)67-48)46(61)45-47(62)41-31-35-32-43-54(6,7)69-55(50(35)63,57(41,43)68-49(40)45)30-27-34(3)51(64)58-42(52(65)66)25-26-44(60)59-56(36-17-11-8-12-18-36,37-19-13-9-14-20-37)38-21-15-10-16-22-38/h8-23,27-29,31,35,42-43,61H,24-26,30,32H2,1-7H3,(H,58,64)(H,59,60)(H,65,66)/b34-27-/t35-,42-,43?,55+,57-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid?
(2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid has a molecular weight of 931.10 g/mol, XLogP of 8.89, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-4-[(2R,17R,19S)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoyl]amino]-5-oxo-5-(tritylamino)pentanoic acid is sourced from PubChem (CID 127044533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).