(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione

C29H40O6 — CID 175663391

IUPAC(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
SMILESCC1=c2oc3c(O)c2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C29H40O6/c1-13-8-9-20-17(5)23(30)18(6)28(34-20)21-22-26(33)27(16(4)12-15(3)11-14(2)10-13)35-29(22)19(7)24(31)25(21)32/h10,13,15-18,20,23,28,30,33H,8-9,11-12H2,1-7H3/b14-10+/t13-,15+,16-,17-,18+,20+,23-,28+/m0/s1
InChIKeyCPJMAOANEVGITI-VHMXKZKKSA-N
MW484.63 g/mol
LogP3.75
Rot. Bonds

About (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione

(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione (PubChem CID 175663391) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione.

Molecular Properties

Compound Name(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
PubChem CID175663391
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione
SMILESCC1=c2oc3c(O)c2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C29H40O6/c1-13-8-9-20-17(5)23(30)18(6)28(34-20)21-22-26(33)27(16(4)12-15(3)11-14(2)10-13)35-29(22)19(7)24(31)25(21)32/h10,13,15-18,20,23,28,30,33H,8-9,11-12H2,1-7H3/b14-10+/t13-,15+,16-,17-,18+,20+,23-,28+/m0/s1
InChIKeyCPJMAOANEVGITI-VHMXKZKKSA-N
XLogP3.75
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
The IUPAC name of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione (CID 175663391) is (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione.
What is the SMILES notation for (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
The canonical SMILES for (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione is CC1=c2oc3c(O)c2=C(C(=O)C1=O)[C@@H]1O[C@H](CC[C@H](C)/C=C(\C)C[C@@H](C)C[C@@H]3C)[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
The InChIKey is CPJMAOANEVGITI-VHMXKZKKSA-N. The full InChI is InChI=1S/C29H40O6/c1-13-8-9-20-17(5)23(30)18(6)28(34-20)21-22-26(33)27(16(4)12-15(3)11-14(2)10-13)35-29(22)19(7)24(31)25(21)32/h10,13,15-18,20,23,28,30,33H,8-9,11-12H2,1-7H3/b14-10+/t13-,15+,16-,17-,18+,20+,23-,28+/m0/s1.
What are the key properties of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione?
(1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione has a molecular weight of 484.63 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,14E,16S,19R,20R,21S,22R)-8,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2(7),5,8,14-tetraene-3,4-dione is sourced from PubChem (CID 175663391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).