(2S)-3-hydroxy-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]propanoic acid

C36H41NO10 — CID 127044527

IUPAC(2S)-3-hydroxy-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]propanoic 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](CO)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C36H41NO10/c1-17(2)8-9-21-28-20(11-12-33(4,5)45-28)26(39)25-27(40)22-14-19-15-24-34(6,7)47-35(30(19)41,36(22,24)46-29(21)25)13-10-18(3)31(42)37-23(16-38)32(43)44/h8,10-12,14,19,23-24,38-39H,9,13,15-16H2,1-7H3,(H,37,42)(H,43,44)/b18-10-/t19-,23-,24?,35+,36-/m0/s1
InChIKeyIQHIJBKFKLNVGR-VPZMUISYSA-N
MW647.72 g/mol
LogP3.99
Rot. Bonds8

About (2S)-3-hydroxy-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]propanoic acid

(2S)-3-hydroxy-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]propanoic acid (PubChem CID 127044527) has the molecular formula C36H41NO10 and a molecular weight of 647.72 g/mol. Its IUPAC name is (2S)-3-hydroxy-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]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-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]propanoic acid
PubChem CID127044527
Molecular FormulaC36H41NO10
Molecular Weight647.72 g/mol
Exact Mass647.27
IUPAC Name(2S)-3-hydroxy-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]propanoic 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](CO)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C36H41NO10/c1-17(2)8-9-21-28-20(11-12-33(4,5)45-28)26(39)25-27(40)22-14-19-15-24-34(6,7)47-35(30(19)41,36(22,24)46-29(21)25)13-10-18(3)31(42)37-23(16-38)32(43)44/h8,10-12,14,19,23-24,38-39H,9,13,15-16H2,1-7H3,(H,37,42)(H,43,44)/b18-10-/t19-,23-,24?,35+,36-/m0/s1
InChIKeyIQHIJBKFKLNVGR-VPZMUISYSA-N
XLogP3.99
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.72
LogP ≤ 53.99
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'}

Analyze (2S)-3-hydroxy-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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-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]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-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]propanoic acid (CID 127044527) is (2S)-3-hydroxy-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]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-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]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-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]propanoic 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](CO)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2.
What is the InChIKey of (2S)-3-hydroxy-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]propanoic acid?
The InChIKey is IQHIJBKFKLNVGR-VPZMUISYSA-N. The full InChI is InChI=1S/C36H41NO10/c1-17(2)8-9-21-28-20(11-12-33(4,5)45-28)26(39)25-27(40)22-14-19-15-24-34(6,7)47-35(30(19)41,36(22,24)46-29(21)25)13-10-18(3)31(42)37-23(16-38)32(43)44/h8,10-12,14,19,23-24,38-39H,9,13,15-16H2,1-7H3,(H,37,42)(H,43,44)/b18-10-/t19-,23-,24?,35+,36-/m0/s1.
What are the key properties of (2S)-3-hydroxy-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]propanoic acid?
(2S)-3-hydroxy-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]propanoic acid has a molecular weight of 647.72 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-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]propanoic acid is sourced from PubChem (CID 127044527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).