(1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione

C29H42O6 — CID 91529605

IUPAC(1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione
SMILESCC1=C[C@@H](C)CC[C@H]2O[C@@H](C3C(=O)C(=O)C(C)=C4O[C@](O)(C=C43)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C
InChIInChI=1S/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22-24,28,30,33H,8-9,11-12H2,1-7H3/t14-,16+,17-,18-,19+,22+,23?,24-,28+,29+/m0/s1
InChIKeyOPRMEAXDCSIVJB-OCZFOLMRSA-N
MW486.65 g/mol
LogP4.50
Rot. Bonds

About (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione

(1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione (PubChem CID 91529605) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione.

Molecular Properties

Compound Name(1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione
PubChem CID91529605
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name(1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione
SMILESCC1=C[C@@H](C)CC[C@H]2O[C@@H](C3C(=O)C(=O)C(C)=C4O[C@](O)(C=C43)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C
InChIInChI=1S/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22-24,28,30,33H,8-9,11-12H2,1-7H3/t14-,16+,17-,18-,19+,22+,23?,24-,28+,29+/m0/s1
InChIKeyOPRMEAXDCSIVJB-OCZFOLMRSA-N
XLogP4.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.50
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,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione?
The IUPAC name of (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione (CID 91529605) is (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione.
What is the SMILES notation for (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione?
The canonical SMILES for (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione is CC1=C[C@@H](C)CC[C@H]2O[C@@H](C3C(=O)C(=O)C(C)=C4O[C@](O)(C=C43)[C@@H](C)C[C@H](C)C1)[C@H](C)[C@@H](O)[C@H]2C.
What is the InChIKey of (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione?
The InChIKey is OPRMEAXDCSIVJB-OCZFOLMRSA-N. The full InChI is InChI=1S/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22-24,28,30,33H,8-9,11-12H2,1-7H3/t14-,16+,17-,18-,19+,22+,23?,24-,28+,29+/m0/s1.
What are the key properties of (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione?
(1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione has a molecular weight of 486.65 g/mol, XLogP of 4.50, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,12S,16S,19R,20R,21S,22R)-9,21-dihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-5,7,14-triene-3,4-dione is sourced from PubChem (CID 91529605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).