CID 25422375

C23H30O6 — CID 25422375

IUPAC—
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C23H30O6/c1-20-7-5-15(24)9-14(20)3-4-16-17-6-8-22(21(17,2)10-18(25)19(16)20)23(29-13-27-22)11-26-12-28-23/h9,16-17,19H,3-8,10-13H2,1-2H3/t16-,17-,19+,20-,21-,22+,23-/m0/s1
InChIKeyXFMPZUDTDPMMJQ-MWJPOEIKSA-N
MW402.49 g/mol
LogP3.14
Rot. Bonds

About CID 25422375

CID 25422375 (PubChem CID 25422375) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol.

Molecular Properties

Compound NameCID 25422375
PubChem CID25422375
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name—
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2
InChIInChI=1S/C23H30O6/c1-20-7-5-15(24)9-14(20)3-4-16-17-6-8-22(21(17,2)10-18(25)19(16)20)23(29-13-27-22)11-26-12-28-23/h9,16-17,19H,3-8,10-13H2,1-2H3/t16-,17-,19+,20-,21-,22+,23-/m0/s1
InChIKeyXFMPZUDTDPMMJQ-MWJPOEIKSA-N
XLogP3.14
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

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Related Compounds

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(8S,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3,11-trione
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CID 6603771
(8R,9R,10R,13S,14R,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
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Frequently Asked Questions

What is the IUPAC name of CID 25422375?
The IUPAC name of CID 25422375 (CID 25422375) is not available.
What is the SMILES notation for CID 25422375?
The canonical SMILES for CID 25422375 is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@@]21OCO[C@@]12COCO2.
What is the InChIKey of CID 25422375?
The InChIKey is XFMPZUDTDPMMJQ-MWJPOEIKSA-N. The full InChI is InChI=1S/C23H30O6/c1-20-7-5-15(24)9-14(20)3-4-16-17-6-8-22(21(17,2)10-18(25)19(16)20)23(29-13-27-22)11-26-12-28-23/h9,16-17,19H,3-8,10-13H2,1-2H3/t16-,17-,19+,20-,21-,22+,23-/m0/s1.
What are the key properties of CID 25422375?
CID 25422375 has a molecular weight of 402.49 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25422375 is sourced from PubChem (CID 25422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).