(2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol

C25H42O5 — CID 10669942

IUPAC(2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol
SMILESC[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]2C[C@@H](O)[C@@H]3C
InChIInChI=1S/C25H42O5/c1-14-6-7-25-15(2)18(27)10-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-19(28)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3/t14-,15-,16-,18+,19-,20-,21-,22+,23+,24-,25-/m0/s1
InChIKeyYXAVEBXVQDZXAI-BRGZQTFFSA-N
MW422.61 g/mol
LogP2.64
Rot. Bonds5

About (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol

(2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol (PubChem CID 10669942) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol
PubChem CID10669942
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name(2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol
SMILESC[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]2C[C@@H](O)[C@@H]3C
InChIInChI=1S/C25H42O5/c1-14-6-7-25-15(2)18(27)10-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-19(28)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3/t14-,15-,16-,18+,19-,20-,21-,22+,23+,24-,25-/m0/s1
InChIKeyYXAVEBXVQDZXAI-BRGZQTFFSA-N
XLogP2.64
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol?
The IUPAC name of (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol (CID 10669942) is (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol.
What is the SMILES notation for (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol?
The canonical SMILES for (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol is C[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]2C[C@@H](O)[C@@H]3C.
What is the InChIKey of (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol?
The InChIKey is YXAVEBXVQDZXAI-BRGZQTFFSA-N. The full InChI is InChI=1S/C25H42O5/c1-14-6-7-25-15(2)18(27)10-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-19(28)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3/t14-,15-,16-,18+,19-,20-,21-,22+,23+,24-,25-/m0/s1.
What are the key properties of (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol?
(2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol has a molecular weight of 422.61 g/mol, XLogP of 2.64, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-5-[(1R,2R,3R,5S,6R,7R,10R,13S)-3-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol is sourced from PubChem (CID 10669942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).