(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one

C30H46O4 — CID 146682870

IUPAC(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one
SMILESCC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]12CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3OC2=O
InChIInChI=1S/C30H46O4/c1-16(2)18-14-19(31)24-27(18,5)12-13-28(6)23-17(8-10-29(24,28)7)30-11-9-22(32)26(3,4)21(30)15-20(23)34-25(30)33/h8,16,18-24,31-32H,9-15H2,1-7H3/t18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyXTDZPDYSGQYQSB-ALVNHYKLSA-N
MW470.69 g/mol
LogP5.51
Rot. Bonds1

About (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one

(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one (PubChem CID 146682870) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one.

Molecular Properties

Compound Name(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one
PubChem CID146682870
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one
SMILESCC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]12CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3OC2=O
InChIInChI=1S/C30H46O4/c1-16(2)18-14-19(31)24-27(18,5)12-13-28(6)23-17(8-10-29(24,28)7)30-11-9-22(32)26(3,4)21(30)15-20(23)34-25(30)33/h8,16,18-24,31-32H,9-15H2,1-7H3/t18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30-/m0/s1
InChIKeyXTDZPDYSGQYQSB-ALVNHYKLSA-N
XLogP5.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one?
The IUPAC name of (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one (CID 146682870) is (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one.
What is the SMILES notation for (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one?
The canonical SMILES for (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one is CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]12CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3OC2=O.
What is the InChIKey of (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one?
The InChIKey is XTDZPDYSGQYQSB-ALVNHYKLSA-N. The full InChI is InChI=1S/C30H46O4/c1-16(2)18-14-19(31)24-27(18,5)12-13-28(6)23-17(8-10-29(24,28)7)30-11-9-22(32)26(3,4)21(30)15-20(23)34-25(30)33/h8,16,18-24,31-32H,9-15H2,1-7H3/t18-,19+,20-,21-,22-,23-,24-,27-,28-,29+,30-/m0/s1.
What are the key properties of (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one?
(1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one has a molecular weight of 470.69 g/mol, XLogP of 5.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R,9S,10S,13S,14S,15S,17S,19S)-7,19-dihydroxy-5,10,13,18,18-pentamethyl-9-propan-2-yl-23-oxahexacyclo[13.6.2.01,17.02,14.05,13.06,10]tricos-2-en-22-one is sourced from PubChem (CID 146682870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).