(1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione

C42H56O5 — CID 163097681

IUPAC(1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
SMILESC[C@H](C[C@@H](O)[C@@H]1O[C@]1(C)C1CCCC1)C1=C2CC[C@H]3[C@]4(C)[C@@H]5C=CC[C@](C)(C(=O)[C@@H]5c5cccc(O)c5)[C@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C42H56O5/c1-24(21-30(44)37-42(6,47-37)26-12-7-8-13-26)34-28-16-17-33-39(3,40(28,4)23-31(34)45)20-18-32-38(2)19-10-15-29(41(32,33)5)35(36(38)46)25-11-9-14-27(43)22-25/h9-11,14-15,22,24,26,29-30,32-33,35,37,43-44H,7-8,12-13,16-21,23H2,1-6H3/t24-,29-,30-,32-,33-,35-,37+,38+,39+,40+,41-,42-/m1/s1
InChIKeyLSKYXNARTCMKNT-NDNVVUTMSA-N
MW640.90 g/mol
LogP8.48
Rot. Bonds6

About (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione

(1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione (PubChem CID 163097681) has the molecular formula C42H56O5 and a molecular weight of 640.90 g/mol. Its IUPAC name is (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione.

Molecular Properties

Compound Name(1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
PubChem CID163097681
Molecular FormulaC42H56O5
Molecular Weight640.90 g/mol
Exact Mass640.41
IUPAC Name(1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione
SMILESC[C@H](C[C@@H](O)[C@@H]1O[C@]1(C)C1CCCC1)C1=C2CC[C@H]3[C@]4(C)[C@@H]5C=CC[C@](C)(C(=O)[C@@H]5c5cccc(O)c5)[C@H]4CC[C@]3(C)[C@@]2(C)CC1=O
InChIInChI=1S/C42H56O5/c1-24(21-30(44)37-42(6,47-37)26-12-7-8-13-26)34-28-16-17-33-39(3,40(28,4)23-31(34)45)20-18-32-38(2)19-10-15-29(41(32,33)5)35(36(38)46)25-11-9-14-27(43)22-25/h9-11,14-15,22,24,26,29-30,32-33,35,37,43-44H,7-8,12-13,16-21,23H2,1-6H3/t24-,29-,30-,32-,33-,35-,37+,38+,39+,40+,41-,42-/m1/s1
InChIKeyLSKYXNARTCMKNT-NDNVVUTMSA-N
XLogP8.48
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The IUPAC name of (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione (CID 163097681) is (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione.
What is the SMILES notation for (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The canonical SMILES for (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione is C[C@H](C[C@@H](O)[C@@H]1O[C@]1(C)C1CCCC1)C1=C2CC[C@H]3[C@]4(C)[C@@H]5C=CC[C@](C)(C(=O)[C@@H]5c5cccc(O)c5)[C@H]4CC[C@]3(C)[C@@]2(C)CC1=O.
What is the InChIKey of (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
The InChIKey is LSKYXNARTCMKNT-NDNVVUTMSA-N. The full InChI is InChI=1S/C42H56O5/c1-24(21-30(44)37-42(6,47-37)26-12-7-8-13-26)34-28-16-17-33-39(3,40(28,4)23-31(34)45)20-18-32-38(2)19-10-15-29(41(32,33)5)35(36(38)46)25-11-9-14-27(43)22-25/h9-11,14-15,22,24,26,29-30,32-33,35,37,43-44H,7-8,12-13,16-21,23H2,1-6H3/t24-,29-,30-,32-,33-,35-,37+,38+,39+,40+,41-,42-/m1/s1.
What are the key properties of (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione?
(1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione has a molecular weight of 640.90 g/mol, XLogP of 8.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,10R,11S,14S,15S,19S)-7-[(2R,4R)-4-[(2S,3R)-3-cyclopentyl-3-methyloxiran-2-yl]-4-hydroxybutan-2-yl]-19-(3-hydroxyphenyl)-2,10,11,15-tetramethylpentacyclo[13.3.2.02,14.03,11.06,10]icosa-6,17-diene-8,20-dione is sourced from PubChem (CID 163097681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).