(1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one

C30H46O4 — CID 23641099

IUPAC(1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
SMILESCC1(C)C[C@H](O)[C@@]23C[C@@H](OC2=O)[C@]2(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]42C)[C@@H]3C1
InChIInChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)23-16-30(18,22(32)15-25)24(33)34-23/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19?,20?,21-,22-,23+,27-,28+,29-,30-/m0/s1
InChIKeyPJICFKSSJHWPPN-SMRASZQGSA-N
MW470.69 g/mol
LogP5.66
Rot. Bonds

About (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one

(1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one (PubChem CID 23641099) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one.

Molecular Properties

Compound Name(1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
PubChem CID23641099
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one
SMILESCC1(C)C[C@H](O)[C@@]23C[C@@H](OC2=O)[C@]2(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]42C)[C@@H]3C1
InChIInChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)23-16-30(18,22(32)15-25)24(33)34-23/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19?,20?,21-,22-,23+,27-,28+,29-,30-/m0/s1
InChIKeyPJICFKSSJHWPPN-SMRASZQGSA-N
XLogP5.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one with MolForge

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Beta-Boswellic Acid
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Gypsogenin
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one?
The IUPAC name of (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one (CID 23641099) is (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one.
What is the SMILES notation for (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one?
The canonical SMILES for (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one is CC1(C)C[C@H](O)[C@@]23C[C@@H](OC2=O)[C@]2(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]42C)[C@@H]3C1.
What is the InChIKey of (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one?
The InChIKey is PJICFKSSJHWPPN-SMRASZQGSA-N. The full InChI is InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)23-16-30(18,22(32)15-25)24(33)34-23/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19?,20?,21-,22-,23+,27-,28+,29-,30-/m0/s1.
What are the key properties of (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one?
(1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one has a molecular weight of 470.69 g/mol, XLogP of 5.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,11R,14S,19R,20S,21R)-2,14-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one is sourced from PubChem (CID 23641099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).