(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione

C28H42O3 — CID 102373382

IUPAC(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
SMILES[2H]C([2H])([2H])C(C)[C@H](C)C(=O)C(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42O3/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-13-23(29)28-14-18(28)9-12-27(28,6)22(19)10-11-26(20,21)5/h15-22H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,26+,27+,28-/m0/s1/i1D3/t15?,16-,17-,18+,19-,20+,21-,22-,26+,27+,28-
InChIKeyVATZEBRCLPAPEC-DGMAJZNKSA-N
MW429.66 g/mol
LogP5.89
Rot. Bonds6

About (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione

(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione (PubChem CID 102373382) has the molecular formula C28H42O3 and a molecular weight of 429.66 g/mol. Its IUPAC name is (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione.

Molecular Properties

Compound Name(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
PubChem CID102373382
Molecular FormulaC28H42O3
Molecular Weight429.66 g/mol
Exact Mass429.33
IUPAC Name(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione
SMILES[2H]C([2H])([2H])C(C)[C@H](C)C(=O)C(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H42O3/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-13-23(29)28-14-18(28)9-12-27(28,6)22(19)10-11-26(20,21)5/h15-22H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,26+,27+,28-/m0/s1/i1D3/t15?,16-,17-,18+,19-,20+,21-,22-,26+,27+,28-
InChIKeyVATZEBRCLPAPEC-DGMAJZNKSA-N
XLogP5.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.66
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione?
The IUPAC name of (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione (CID 102373382) is (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione.
What is the SMILES notation for (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione?
The canonical SMILES for (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione is [2H]C([2H])([2H])C(C)[C@H](C)C(=O)C(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione?
The InChIKey is VATZEBRCLPAPEC-DGMAJZNKSA-N. The full InChI is InChI=1S/C28H42O3/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-13-23(29)28-14-18(28)9-12-27(28,6)22(19)10-11-26(20,21)5/h15-22H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,26+,27+,28-/m0/s1/i1D3/t15?,16-,17-,18+,19-,20+,21-,22-,26+,27+,28-.
What are the key properties of (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione?
(2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione has a molecular weight of 429.66 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-7,7,7-trideuterio-2-[(1S,2R,5R,7R,10S,11S,14R,15S)-2,15-dimethyl-8-oxo-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-5,6-dimethylheptane-3,4-dione is sourced from PubChem (CID 102373382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).