CID 137469230

C25H34O6 — CID 137469230

IUPAC—
SMILESC[C@@H]1CC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]12OCOC21COCO1
InChIInChI=1S/C25H34O6/c1-14-7-17-19-8-15(2)25(24(30-13-31-25)11-28-12-29-24)23(19,4)10-20(27)21(17)22(3)6-5-16(26)9-18(14)22/h9,14-15,17,19,21H,5-8,10-13H2,1-4H3/t14-,15+,17?,19?,21+,22-,23-,24?,25-/m0/s1
InChIKeyYOSGYIDFABPRJB-DMULYICPSA-N
MW430.54 g/mol
LogP3.63
Rot. Bonds

About CID 137469230

CID 137469230 (PubChem CID 137469230) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol.

Molecular Properties

Compound NameCID 137469230
PubChem CID137469230
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name—
SMILESC[C@@H]1CC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]12OCOC21COCO1
InChIInChI=1S/C25H34O6/c1-14-7-17-19-8-15(2)25(24(30-13-31-25)11-28-12-29-24)23(19,4)10-20(27)21(17)22(3)6-5-16(26)9-18(14)22/h9,14-15,17,19,21H,5-8,10-13H2,1-4H3/t14-,15+,17?,19?,21+,22-,23-,24?,25-/m0/s1
InChIKeyYOSGYIDFABPRJB-DMULYICPSA-N
XLogP3.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.63
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

CID 131668048
CID 131668048
(6S)-17-acetyl-6,10,13-trimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 117066110
[(6S,8S,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 164766712
CID 25422375
CID 25422375
[2-[(6S,8S,9R,10R,13S,14R,17R)-17-hydroxy-6,10,13-trimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125036076
CID 100852835
CID 100852835
CID 98657115
CID 98657115
[(8S,9S,10R,13S,14S,17R)-17-acetyl-11-hydroxy-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70406688
CID 1268909
CID 1268909
(6S,8S,9S,10R,14S,17R)-17-acetyl-17-hydroxy-6,10-dimethyl-1,2,6,7,8,9,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 138478832
CID 99565693
CID 99565693
CID 14233393
CID 14233393

Frequently Asked Questions

What is the IUPAC name of CID 137469230?
The IUPAC name of CID 137469230 (CID 137469230) is not available.
What is the SMILES notation for CID 137469230?
The canonical SMILES for CID 137469230 is C[C@@H]1CC2C3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]12OCOC21COCO1.
What is the InChIKey of CID 137469230?
The InChIKey is YOSGYIDFABPRJB-DMULYICPSA-N. The full InChI is InChI=1S/C25H34O6/c1-14-7-17-19-8-15(2)25(24(30-13-31-25)11-28-12-29-24)23(19,4)10-20(27)21(17)22(3)6-5-16(26)9-18(14)22/h9,14-15,17,19,21H,5-8,10-13H2,1-4H3/t14-,15+,17?,19?,21+,22-,23-,24?,25-/m0/s1.
What are the key properties of CID 137469230?
CID 137469230 has a molecular weight of 430.54 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137469230 is sourced from PubChem (CID 137469230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).