(1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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

C29H40O5 — CID 46180096

IUPAC(1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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=c2oc3cc2=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/C29H40O5/c1-14-8-9-22-18(5)25(30)19(6)29(33-22)24-21-13-23(17(4)12-16(3)11-15(2)10-14)34-28(21)20(7)26(31)27(24)32/h10,13-14,16-19,22,25,29-30H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,22+,25-,29+/m0/s1
InChIKeyVBWOXQCEKDJLJV-KRJGHTHQSA-N
MW468.63 g/mol
LogP4.05
Rot. Bonds

About (1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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)-21-hydroxy-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 46180096) has the molecular formula C29H40O5 and a molecular weight of 468.63 g/mol. Its IUPAC name is (1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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)-21-hydroxy-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 CID46180096
Molecular FormulaC29H40O5
Molecular Weight468.63 g/mol
Exact Mass468.29
IUPAC Name(1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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=c2oc3cc2=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/C29H40O5/c1-14-8-9-22-18(5)25(30)19(6)29(33-22)24-21-13-23(17(4)12-16(3)11-15(2)10-14)34-28(21)20(7)26(31)27(24)32/h10,13-14,16-19,22,25,29-30H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,22+,25-,29+/m0/s1
InChIKeyVBWOXQCEKDJLJV-KRJGHTHQSA-N
XLogP4.05
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-21-hydroxy-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)-21-hydroxy-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)-21-hydroxy-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 46180096) is (1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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)-21-hydroxy-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)-21-hydroxy-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=c2oc3cc2=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)-21-hydroxy-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 VBWOXQCEKDJLJV-KRJGHTHQSA-N. The full InChI is InChI=1S/C29H40O5/c1-14-8-9-22-18(5)25(30)19(6)29(33-22)24-21-13-23(17(4)12-16(3)11-15(2)10-14)34-28(21)20(7)26(31)27(24)32/h10,13-14,16-19,22,25,29-30H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,22+,25-,29+/m0/s1.
What are the key properties of (1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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)-21-hydroxy-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 468.63 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,12S,14E,16S,19R,20R,21S,22R)-21-hydroxy-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 46180096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).