(2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid

C30H44O9 — CID 172877358

IUPAC(2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid
SMILESC=C(C)[C@]12C[C@@H](C)[C@]34OC5(CCCCCCC[C@@H](C)[C@@H]([C@H](C)C(=O)O)[C@@H]3C(=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2
InChIInChI=1S/C30H44O9/c1-15(2)27-13-17(4)30-20-19(18(5)26(34)35)16(3)11-9-7-6-8-10-12-29(38-27,39-30)37-24(27)21(30)25-28(14-31,36-25)23(33)22(20)32/h16-21,23-25,31,33H,1,6-14H2,2-5H3,(H,34,35)/t16-,17-,18+,19+,20-,21-,23+,24-,25+,27-,28-,29?,30+/m1/s1
InChIKeyAFAUWGHWDBZRQB-SPEDHLQSSA-N
MW548.67 g/mol
LogP3.20
Rot. Bonds4

About (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid

(2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid (PubChem CID 172877358) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid
PubChem CID172877358
Molecular FormulaC30H44O9
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name(2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid
SMILESC=C(C)[C@]12C[C@@H](C)[C@]34OC5(CCCCCCC[C@@H](C)[C@@H]([C@H](C)C(=O)O)[C@@H]3C(=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2
InChIInChI=1S/C30H44O9/c1-15(2)27-13-17(4)30-20-19(18(5)26(34)35)16(3)11-9-7-6-8-10-12-29(38-27,39-30)37-24(27)21(30)25-28(14-31,36-25)23(33)22(20)32/h16-21,23-25,31,33H,1,6-14H2,2-5H3,(H,34,35)/t16-,17-,18+,19+,20-,21-,23+,24-,25+,27-,28-,29?,30+/m1/s1
InChIKeyAFAUWGHWDBZRQB-SPEDHLQSSA-N
XLogP3.20
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid?
The IUPAC name of (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid (CID 172877358) is (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid is C=C(C)[C@]12C[C@@H](C)[C@]34OC5(CCCCCCC[C@@H](C)[C@@H]([C@H](C)C(=O)O)[C@@H]3C(=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2.
What is the InChIKey of (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid?
The InChIKey is AFAUWGHWDBZRQB-SPEDHLQSSA-N. The full InChI is InChI=1S/C30H44O9/c1-15(2)27-13-17(4)30-20-19(18(5)26(34)35)16(3)11-9-7-6-8-10-12-29(38-27,39-30)37-24(27)21(30)25-28(14-31,36-25)23(33)22(20)32/h16-21,23-25,31,33H,1,6-14H2,2-5H3,(H,34,35)/t16-,17-,18+,19+,20-,21-,23+,24-,25+,27-,28-,29?,30+/m1/s1.
What are the key properties of (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid?
(2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid has a molecular weight of 548.67 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,3S,5R,6R,8S,9R,10R,20R,21R,23R)-6-hydroxy-5-(hydroxymethyl)-10,23-dimethyl-7-oxo-21-prop-1-en-2-yl-4,19,24,25-tetraoxahexacyclo[16.5.1.118,21.01,8.02,20.03,5]pentacosan-9-yl]propanoic acid is sourced from PubChem (CID 172877358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).