(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione

C25H30O5 — CID 122184713

IUPAC(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione
SMILESC[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3
InChIInChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1
InChIKeyKSQRSKKEHRYRCT-IZCXAEKASA-N
MW410.51 g/mol
LogP4.38
Rot. Bonds

About (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione

(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione (PubChem CID 122184713) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione.

Molecular Properties

Compound Name(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione
PubChem CID122184713
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione
SMILESC[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3
InChIInChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1
InChIKeyKSQRSKKEHRYRCT-IZCXAEKASA-N
XLogP4.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione?
The IUPAC name of (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione (CID 122184713) is (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione.
What is the SMILES notation for (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione?
The canonical SMILES for (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione is C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]1C3.
What is the InChIKey of (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione?
The InChIKey is KSQRSKKEHRYRCT-IZCXAEKASA-N. The full InChI is InChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1.
What are the key properties of (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione?
(1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione has a molecular weight of 410.51 g/mol, XLogP of 4.38, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione is sourced from PubChem (CID 122184713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).